(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide

C210H103F21N30 — CID 172940747

IUPAC(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)ccc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3-c3cccc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)ccc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)cc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4c3nc12.[C-]#[N+]/N=c1\c2ccc(-c3ccc(C)cc3)cc2c2nc3/c(=N/C#N)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4c3nc12
InChIInChI=1S/C52H26F6N6.C48H26F6N6.2C38H17F3N6.C34H17F3N6/c1-27-8-12-29(13-9-27)38-23-41-42(24-39(38)30-14-10-28(2)11-15-30)48-50(46(41)44(26-60)62-4)63-47-36-18-16-32(21-40(36)45(49(47)64-48)43(25-59)61-3)35-19-17-34(52(56,57)58)22-37(35)31-6-5-7-33(20-31)51(53,54)55;1-25-4-8-27(9-5-25)34-22-39-40(23-36(34)28-10-6-26(2)7-11-28)44(60-56-3)46-43(39)58-45-41(57-24-55)37-20-33(29-12-16-31(17-13-29)47(49,50)51)35(21-38(37)42(45)59-46)30-14-18-32(19-15-30)48(52,53)54;1-20-4-6-21(7-5-20)24-10-14-26-29(17-24)35-36(32(26)30(18-42)44-2)46-34-27-15-11-23(22-8-12-25(13-9-22)38(39,40)41)16-28(27)33(37(34)47-35)31(19-43)45-3;1-20-4-6-21(7-5-20)23-10-14-26-28(16-23)34-36(32(26)30(18-42)44-2)47-35-29-17-24(22-8-12-25(13-9-22)38(39,40)41)11-15-27(29)33(37(35)46-34)31(19-43)45-3;1-18-3-5-19(6-4-18)21-10-14-25-27(16-21)30-33(31(25)43-39-2)42-29-26-15-22(20-7-11-23(12-8-20)34(35,36)37)9-13-24(26)28(40-17-38)32(29)41-30/h5-24H,1-2H3;4-23H,1-2H3;2*4-17H,1H3;3-16H,1H3/b45-43-,46-44+;57-41+,60-44+;2*32-30+,33-31-;40-28+,43-31+
InChIKeyKFJNLRIAPNBGSJ-RVQFXWSCSA-N
MW3445.30 g/mol
LogP53.32
Rot. Bonds14

About (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide

(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide (PubChem CID 172940747) has the molecular formula C210H103F21N30 and a molecular weight of 3445.30 g/mol. Its IUPAC name is (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide.

Molecular Properties

Compound Name(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
PubChem CID172940747
Molecular FormulaC210H103F21N30
Molecular Weight3445.30 g/mol
Exact Mass3442.86
IUPAC Name(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)ccc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3-c3cccc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)ccc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)cc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4c3nc12.[C-]#[N+]/N=c1\c2ccc(-c3ccc(C)cc3)cc2c2nc3/c(=N/C#N)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4c3nc12
InChIInChI=1S/C52H26F6N6.C48H26F6N6.2C38H17F3N6.C34H17F3N6/c1-27-8-12-29(13-9-27)38-23-41-42(24-39(38)30-14-10-28(2)11-15-30)48-50(46(41)44(26-60)62-4)63-47-36-18-16-32(21-40(36)45(49(47)64-48)43(25-59)61-3)35-19-17-34(52(56,57)58)22-37(35)31-6-5-7-33(20-31)51(53,54)55;1-25-4-8-27(9-5-25)34-22-39-40(23-36(34)28-10-6-26(2)7-11-28)44(60-56-3)46-43(39)58-45-41(57-24-55)37-20-33(29-12-16-31(17-13-29)47(49,50)51)35(21-38(37)42(45)59-46)30-14-18-32(19-15-30)48(52,53)54;1-20-4-6-21(7-5-20)24-10-14-26-29(17-24)35-36(32(26)30(18-42)44-2)46-34-27-15-11-23(22-8-12-25(13-9-22)38(39,40)41)16-28(27)33(37(34)47-35)31(19-43)45-3;1-20-4-6-21(7-5-20)23-10-14-26-28(16-23)34-36(32(26)30(18-42)44-2)47-35-29-17-24(22-8-12-25(13-9-22)38(39,40)41)11-15-27(29)33(37(35)46-34)31(19-43)45-3;1-18-3-5-19(6-4-18)21-10-14-25-27(16-21)30-33(31(25)43-39-2)42-29-26-15-22(20-7-11-23(12-8-20)34(35,36)37)9-13-24(26)28(40-17-38)32(29)41-30/h5-24H,1-2H3;4-23H,1-2H3;2*4-17H,1H3;3-16H,1H3/b45-43-,46-44+;57-41+,60-44+;2*32-30+,33-31-;40-28+,43-31+
InChIKeyKFJNLRIAPNBGSJ-RVQFXWSCSA-N
XLogP53.32
TPSA403.54 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms261
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003445.30
LogP ≤ 553.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 58012956
CID 58012956
CID 58012958
CID 58012958
CID 58012961
CID 58012961
CID 58012962
CID 58012962
CID 58012963
CID 58012963
CID 58012964
CID 58012964
CID 58012967
CID 58012967
CID 58012968
CID 58012968
CID 58012971
CID 58012971
CID 58012977
CID 58012977
CID 58012980
CID 58012980
CID 58012984
CID 58012984

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?
The IUPAC name of (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide (CID 172940747) is (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide.
What is the SMILES notation for (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?
The canonical SMILES for (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)ccc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3-c3cccc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)ccc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)cc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4c3nc12.[C-]#[N+]/N=c1\c2ccc(-c3ccc(C)cc3)cc2c2nc3/c(=N/C#N)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4c3nc12.
What is the InChIKey of (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?
The InChIKey is KFJNLRIAPNBGSJ-RVQFXWSCSA-N. The full InChI is InChI=1S/C52H26F6N6.C48H26F6N6.2C38H17F3N6.C34H17F3N6/c1-27-8-12-29(13-9-27)38-23-41-42(24-39(38)30-14-10-28(2)11-15-30)48-50(46(41)44(26-60)62-4)63-47-36-18-16-32(21-40(36)45(49(47)64-48)43(25-59)61-3)35-19-17-34(52(56,57)58)22-37(35)31-6-5-7-33(20-31)51(53,54)55;1-25-4-8-27(9-5-25)34-22-39-40(23-36(34)28-10-6-26(2)7-11-28)44(60-56-3)46-43(39)58-45-41(57-24-55)37-20-33(29-12-16-31(17-13-29)47(49,50)51)35(21-38(37)42(45)59-46)30-14-18-32(19-15-30)48(52,53)54;1-20-4-6-21(7-5-20)24-10-14-26-29(17-24)35-36(32(26)30(18-42)44-2)46-34-27-15-11-23(22-8-12-25(13-9-22)38(39,40)41)16-28(27)33(37(34)47-35)31(19-43)45-3;1-20-4-6-21(7-5-20)23-10-14-26-28(16-23)34-36(32(26)30(18-42)44-2)47-35-29-17-24(22-8-12-25(13-9-22)38(39,40)41)11-15-27(29)33(37(35)46-34)31(19-43)45-3;1-18-3-5-19(6-4-18)21-10-14-25-27(16-21)30-33(31(25)43-39-2)42-29-26-15-22(20-7-11-23(12-8-20)34(35,36)37)9-13-24(26)28(40-17-38)32(29)41-30/h5-24H,1-2H3;4-23H,1-2H3;2*4-17H,1H3;3-16H,1H3/b45-43-,46-44+;57-41+,60-44+;2*32-30+,33-31-;40-28+,43-31+.
What are the key properties of (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide has a molecular weight of 3445.30 g/mol, XLogP of 53.32, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-16,17-bis(4-methylphenyl)-7-[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide is sourced from PubChem (CID 172940747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).