(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine

C214H116F16N28S — CID 172919564

IUPAC(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3F)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2F)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5F)ccc4c3nc12.c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccccc6)c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)cc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)s2)cc1
InChIInChI=1S/C70H52N4S.C38H15F5N6.C38H17F3N6.C34H15F5N6.C34H17F3N6/c1-7-19-55(20-8-1)69-51-52-70(75-69)56-35-41-64(42-36-56)74(68-49-45-66(46-50-68)72(59-25-13-4-14-26-59)60-27-15-5-16-28-60)63-39-33-54(34-40-63)53-31-37-62(38-32-53)73(61-29-17-6-18-30-61)67-47-43-65(44-48-67)71(57-21-9-2-10-22-57)58-23-11-3-12-24-58;1-18-4-8-22(28(39)12-18)19-5-9-24-26(13-19)32(30(16-44)46-2)36-34(24)48-37-33(31(17-45)47-3)27-14-20(6-10-25(27)35(37)49-36)23-11-7-21(15-29(23)40)38(41,42)43;1-20-4-6-21(7-5-20)23-10-14-26-28(16-23)32(30(18-42)44-2)36-34(26)46-37-33(31(19-43)45-3)29-17-24(11-15-27(29)35(37)47-36)22-8-12-25(13-9-22)38(39,40)41;1-16-3-7-20(26(35)11-16)18-5-9-23-25(13-18)31(45-41-2)33-30(23)43-32-28(42-15-40)24-12-17(4-8-22(24)29(32)44-33)21-10-6-19(14-27(21)36)34(37,38)39;1-18-3-5-19(6-4-18)22-10-14-25-27(16-22)31(43-39-2)33-30(25)41-32-28(40-17-38)26-15-21(9-13-24(26)29(32)42-33)20-7-11-23(12-8-20)34(35,36)37/h1-52H;4-15H,1H3;4-17H,1H3;3-14H,1H3;3-16H,1H3/b;2*32-30+,33-31-;42-28+,45-31+;40-28+,43-31+
InChIKeyBTQUXAMEWKTZQL-BSAOPJNQSA-N
MW3415.51 g/mol
LogP55.68
Rot. Bonds23

About (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine

(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine (PubChem CID 172919564) has the molecular formula C214H116F16N28S and a molecular weight of 3415.51 g/mol. Its IUPAC name is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine
PubChem CID172919564
Molecular FormulaC214H116F16N28S
Molecular Weight3415.51 g/mol
Exact Mass3412.94
IUPAC Name(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3F)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2F)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5F)ccc4c3nc12.c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccccc6)c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)cc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)s2)cc1
InChIInChI=1S/C70H52N4S.C38H15F5N6.C38H17F3N6.C34H15F5N6.C34H17F3N6/c1-7-19-55(20-8-1)69-51-52-70(75-69)56-35-41-64(42-36-56)74(68-49-45-66(46-50-68)72(59-25-13-4-14-26-59)60-27-15-5-16-28-60)63-39-33-54(34-40-63)53-31-37-62(38-32-53)73(61-29-17-6-18-30-61)67-47-43-65(44-48-67)71(57-21-9-2-10-22-57)58-23-11-3-12-24-58;1-18-4-8-22(28(39)12-18)19-5-9-24-26(13-19)32(30(16-44)46-2)36-34(24)48-37-33(31(17-45)47-3)27-14-20(6-10-25(27)35(37)49-36)23-11-7-21(15-29(23)40)38(41,42)43;1-20-4-6-21(7-5-20)23-10-14-26-28(16-23)32(30(18-42)44-2)36-34(26)46-37-33(31(19-43)45-3)29-17-24(11-15-27(29)35(37)47-36)22-8-12-25(13-9-22)38(39,40)41;1-16-3-7-20(26(35)11-16)18-5-9-23-25(13-18)31(45-41-2)33-30(23)43-32-28(42-15-40)24-12-17(4-8-22(24)29(32)44-33)21-10-6-19(14-27(21)36)34(37,38)39;1-18-3-5-19(6-4-18)22-10-14-25-27(16-22)31(43-39-2)33-30(25)41-32-28(40-17-38)26-15-21(9-13-24(26)29(32)42-33)20-7-11-23(12-8-20)34(35,36)37/h1-52H;4-15H,1H3;4-17H,1H3;3-14H,1H3;3-16H,1H3/b;2*32-30+,33-31-;42-28+,45-31+;40-28+,43-31+
InChIKeyBTQUXAMEWKTZQL-BSAOPJNQSA-N
XLogP55.68
TPSA334.42 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms259
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003415.51
LogP ≤ 555.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine?
The IUPAC name of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine (CID 172919564) is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine.
What is the SMILES notation for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine?
The canonical SMILES for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3F)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2F)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5F)ccc4c3nc12.c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccccc6)c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)cc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)s2)cc1.
What is the InChIKey of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine?
The InChIKey is BTQUXAMEWKTZQL-BSAOPJNQSA-N. The full InChI is InChI=1S/C70H52N4S.C38H15F5N6.C38H17F3N6.C34H15F5N6.C34H17F3N6/c1-7-19-55(20-8-1)69-51-52-70(75-69)56-35-41-64(42-36-56)74(68-49-45-66(46-50-68)72(59-25-13-4-14-26-59)60-27-15-5-16-28-60)63-39-33-54(34-40-63)53-31-37-62(38-32-53)73(61-29-17-6-18-30-61)67-47-43-65(44-48-67)71(57-21-9-2-10-22-57)58-23-11-3-12-24-58;1-18-4-8-22(28(39)12-18)19-5-9-24-26(13-19)32(30(16-44)46-2)36-34(24)48-37-33(31(17-45)47-3)27-14-20(6-10-25(27)35(37)49-36)23-11-7-21(15-29(23)40)38(41,42)43;1-20-4-6-21(7-5-20)23-10-14-26-28(16-23)32(30(18-42)44-2)36-34(26)46-37-33(31(19-43)45-3)29-17-24(11-15-27(29)35(37)47-36)22-8-12-25(13-9-22)38(39,40)41;1-16-3-7-20(26(35)11-16)18-5-9-23-25(13-18)31(45-41-2)33-30(23)43-32-28(42-15-40)24-12-17(4-8-22(24)29(32)44-33)21-10-6-19(14-27(21)36)34(37,38)39;1-18-3-5-19(6-4-18)22-10-14-25-27(16-22)31(43-39-2)33-30(25)41-32-28(40-17-38)26-15-21(9-13-24(26)29(32)42-33)20-7-11-23(12-8-20)34(35,36)37/h1-52H;4-15H,1H3;4-17H,1H3;3-14H,1H3;3-16H,1H3/b;2*32-30+,33-31-;42-28+,45-31+;40-28+,43-31+.
What are the key properties of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine?
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine has a molecular weight of 3415.51 g/mol, XLogP of 55.68, 23 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 172919564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).