(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide

C220H101F13N36O6 — CID 172930348

IUPAC(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(F)c(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2cc4nccnc4cc21)/C(=C(/C#N)[N+]#[C-])c1cc2nccnc2cc1-3.[C-]#[N+]/C(C#N)=C1/c2ccc(OC)cc2-c2cc3c(cc21)-c1cc(CO)ccc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3ccc(F)c(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(F)c(C(F)(F)F)c5)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc(Oc3ccc(C)cc3)ccc2c2cc3/c(=N/C#N)c4cc(Oc5ccc(C(F)(F)F)cc5)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc3nccnc3cc2c2cc3/c(=N/C#N)c4cc5nccnc5cc4c3cc12.[C-]#[N+]/N=c1\c2ccc(CO)cc2c2cc3/c(=N/C#N)c4ccc(OC)cc4c3cc12
InChIInChI=1S/C40H17F5N4.C36H17F5N4.C36H19F3N4O2.C30H10N8.C28H14N4O2.C26H10N8.C24H14N4O2/c1-20-12-21(6-10-34(20)41)22-4-8-25-27-16-32-28(17-31(27)38(29(25)13-22)36(18-46)48-2)26-9-5-23(14-30(26)39(32)37(19-47)49-3)24-7-11-35(42)33(15-24)40(43,44)45;1-18-11-19(5-9-32(18)37)20-3-8-24-26-15-29-25(16-30(26)35(45-43-2)28(24)13-20)23-7-4-21(12-27(23)34(29)44-17-42)22-6-10-33(38)31(14-22)36(39,40)41;1-20-3-7-22(8-4-20)44-25-12-14-27-29-17-32-28(18-33(29)35(43-41-2)31(27)16-25)26-13-11-24(15-30(26)34(32)42-19-40)45-23-9-5-21(6-10-23)36(37,38)39;1-33-27(13-31)29-19-7-16-18-10-24-26(38-6-4-36-24)12-22(18)30(28(14-32)34-2)20(16)8-15(19)17-9-23-25(11-21(17)29)37-5-3-35-23;1-31-25(12-29)27-17-6-4-15(14-33)8-19(17)21-10-24-22(11-23(21)27)20-9-16(34-3)5-7-18(20)28(24)26(13-30)32-2;1-28-34-26-18-7-13-15-8-21-23(31-4-2-29-21)10-19(15)25(33-12-27)17(13)6-14(18)16-9-22-24(11-20(16)26)32-5-3-30-22;1-26-28-24-16-5-3-13(11-29)7-17(16)19-9-21-20(10-22(19)24)18-8-14(30-2)4-6-15(18)23(21)27-12-25/h4-17H,1H3;3-16H,1H3;3-18H,1H3;3-12H;4-11,33H,14H2,3H3;2-11H;3-10,29H,11H2,2H3/b38-36+,39-37-;44-34+,45-35+;42-34+,43-35+;29-27-,30-28+;27-25+,28-26-;33-25-,34-26-;27-23+,28-24+
InChIKeyDNROHODHYGWJOQ-CWQHVFMISA-N
MW3591.45 g/mol
LogP48.89
Rot. Bonds12

About (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide

(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide (PubChem CID 172930348) has the molecular formula C220H101F13N36O6 and a molecular weight of 3591.45 g/mol. Its IUPAC name is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide.

Molecular Properties

Compound Name(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide
PubChem CID172930348
Molecular FormulaC220H101F13N36O6
Molecular Weight3591.45 g/mol
Exact Mass3588.85
IUPAC Name(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(F)c(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2cc4nccnc4cc21)/C(=C(/C#N)[N+]#[C-])c1cc2nccnc2cc1-3.[C-]#[N+]/C(C#N)=C1/c2ccc(OC)cc2-c2cc3c(cc21)-c1cc(CO)ccc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3ccc(F)c(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(F)c(C(F)(F)F)c5)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc(Oc3ccc(C)cc3)ccc2c2cc3/c(=N/C#N)c4cc(Oc5ccc(C(F)(F)F)cc5)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc3nccnc3cc2c2cc3/c(=N/C#N)c4cc5nccnc5cc4c3cc12.[C-]#[N+]/N=c1\c2ccc(CO)cc2c2cc3/c(=N/C#N)c4ccc(OC)cc4c3cc12
InChIInChI=1S/C40H17F5N4.C36H17F5N4.C36H19F3N4O2.C30H10N8.C28H14N4O2.C26H10N8.C24H14N4O2/c1-20-12-21(6-10-34(20)41)22-4-8-25-27-16-32-28(17-31(27)38(29(25)13-22)36(18-46)48-2)26-9-5-23(14-30(26)39(32)37(19-47)49-3)24-7-11-35(42)33(15-24)40(43,44)45;1-18-11-19(5-9-32(18)37)20-3-8-24-26-15-29-25(16-30(26)35(45-43-2)28(24)13-20)23-7-4-21(12-27(23)34(29)44-17-42)22-6-10-33(38)31(14-22)36(39,40)41;1-20-3-7-22(8-4-20)44-25-12-14-27-29-17-32-28(18-33(29)35(43-41-2)31(27)16-25)26-13-11-24(15-30(26)34(32)42-19-40)45-23-9-5-21(6-10-23)36(37,38)39;1-33-27(13-31)29-19-7-16-18-10-24-26(38-6-4-36-24)12-22(18)30(28(14-32)34-2)20(16)8-15(19)17-9-23-25(11-21(17)29)37-5-3-35-23;1-31-25(12-29)27-17-6-4-15(14-33)8-19(17)21-10-24-22(11-23(21)27)20-9-16(34-3)5-7-18(20)28(24)26(13-30)32-2;1-28-34-26-18-7-13-15-8-21-23(31-4-2-29-21)10-19(15)25(33-12-27)17(13)6-14(18)16-9-22-24(11-20(16)26)32-5-3-30-22;1-26-28-24-16-5-3-13(11-29)7-17(16)19-9-21-20(10-22(19)24)18-8-14(30-2)4-6-15(18)23(21)27-12-25/h4-17H,1H3;3-16H,1H3;3-18H,1H3;3-12H;4-11,33H,14H2,3H3;2-11H;3-10,29H,11H2,2H3/b38-36+,39-37-;44-34+,45-35+;42-34+,43-35+;29-27-,30-28+;27-25+,28-26-;33-25-,34-26-;27-23+,28-24+
InChIKeyDNROHODHYGWJOQ-CWQHVFMISA-N
XLogP48.89
TPSA560.88 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds12
Heavy Atoms275
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003591.45
LogP ≤ 548.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Analyze (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide?
The IUPAC name of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide (CID 172930348) is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide.
What is the SMILES notation for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide?
The canonical SMILES for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(F)c(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2cc4nccnc4cc21)/C(=C(/C#N)[N+]#[C-])c1cc2nccnc2cc1-3.[C-]#[N+]/C(C#N)=C1/c2ccc(OC)cc2-c2cc3c(cc21)-c1cc(CO)ccc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3ccc(F)c(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(F)c(C(F)(F)F)c5)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc(Oc3ccc(C)cc3)ccc2c2cc3/c(=N/C#N)c4cc(Oc5ccc(C(F)(F)F)cc5)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc3nccnc3cc2c2cc3/c(=N/C#N)c4cc5nccnc5cc4c3cc12.[C-]#[N+]/N=c1\c2ccc(CO)cc2c2cc3/c(=N/C#N)c4ccc(OC)cc4c3cc12.
What is the InChIKey of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide?
The InChIKey is DNROHODHYGWJOQ-CWQHVFMISA-N. The full InChI is InChI=1S/C40H17F5N4.C36H17F5N4.C36H19F3N4O2.C30H10N8.C28H14N4O2.C26H10N8.C24H14N4O2/c1-20-12-21(6-10-34(20)41)22-4-8-25-27-16-32-28(17-31(27)38(29(25)13-22)36(18-46)48-2)26-9-5-23(14-30(26)39(32)37(19-47)49-3)24-7-11-35(42)33(15-24)40(43,44)45;1-18-11-19(5-9-32(18)37)20-3-8-24-26-15-29-25(16-30(26)35(45-43-2)28(24)13-20)23-7-4-21(12-27(23)34(29)44-17-42)22-6-10-33(38)31(14-22)36(39,40)41;1-20-3-7-22(8-4-20)44-25-12-14-27-29-17-32-28(18-33(29)35(43-41-2)31(27)16-25)26-13-11-24(15-30(26)34(32)42-19-40)45-23-9-5-21(6-10-23)36(37,38)39;1-33-27(13-31)29-19-7-16-18-10-24-26(38-6-4-36-24)12-22(18)30(28(14-32)34-2)20(16)8-15(19)17-9-23-25(11-21(17)29)37-5-3-35-23;1-31-25(12-29)27-17-6-4-15(14-33)8-19(17)21-10-24-22(11-23(21)27)20-9-16(34-3)5-7-18(20)28(24)26(13-30)32-2;1-28-34-26-18-7-13-15-8-21-23(31-4-2-29-21)10-19(15)25(33-12-27)17(13)6-14(18)16-9-22-24(11-20(16)26)32-5-3-30-22;1-26-28-24-16-5-3-13(11-29)7-17(16)19-9-21-20(10-22(19)24)18-8-14(30-2)4-6-15(18)23(21)27-12-25/h4-17H,1H3;3-16H,1H3;3-18H,1H3;3-12H;4-11,33H,14H2,3H3;2-11H;3-10,29H,11H2,2H3/b38-36+,39-37-;44-34+,45-35+;42-34+,43-35+;29-27-,30-28+;27-25+,28-26-;33-25-,34-26-;27-23+,28-24+.
What are the key properties of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide?
(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide has a molecular weight of 3591.45 g/mol, XLogP of 48.89, 12 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-9-(hydroxymethyl)-3-methoxyindeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(28Z)-28-[cyano(isocyano)methylidene]-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6E)-9-(hydroxymethyl)-6-isocyanoimino-3-methoxyindeno[1,2-b]fluoren-12-ylidene]cyanamide;[(6Z)-6-isocyanoimino-8-(4-methylphenoxy)-2-[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide;[(28Z)-28-isocyanoimino-7,10,21,24-tetrazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4,6,8,10,12,16,18,20,22,24,26-tridecaen-14-ylidene]cyanamide is sourced from PubChem (CID 172930348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).