(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile

C98H22F14N22O2 — CID 159654414

IUPAC(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(c2c(F)c(F)c([N+]#[C-])c(F)c2F)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1c(F)c(F)c(C#N)c(F)c1F)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\C(c2ccc(OC(F)(F)F)cc2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)cc1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\C(c2ccccn2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccccn1)/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C34H2F8N8.C34H10F6N6O2.C30H10N8/c1-48-18(9-46)20-13-5-12-14(4-11(13)15(6-43)22(20)24-28(37)26(35)17(8-45)27(36)29(24)38)21(19(10-47)49-2)23(16(12)7-44)25-30(39)32(41)34(50-3)33(42)31(25)40;1-45-27(15-43)31-23-11-22-24(12-21(23)25(13-41)29(31)17-3-7-19(8-4-17)47-33(35,36)37)32(28(16-44)46-2)30(26(22)14-42)18-5-9-20(10-6-18)48-34(38,39)40;1-35-25(15-33)27-19-11-18-20(12-17(19)21(13-31)29(27)23-7-3-5-9-37-23)28(26(16-34)36-2)30(22(18)14-32)24-8-4-6-10-38-24/h4-5H;3-12H;3-12H/b20-18+,21-19-;31-27-,32-28+;27-25-,28-26+
InChIKeyMRZMTVTUCSJKJO-NDPAMAMHSA-N
MW1805.38 g/mol
LogP22.79
Rot. Bonds8

About (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile

(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile (PubChem CID 159654414) has the molecular formula C98H22F14N22O2 and a molecular weight of 1805.38 g/mol. Its IUPAC name is (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile
PubChem CID159654414
Molecular FormulaC98H22F14N22O2
Molecular Weight1805.38 g/mol
Exact Mass1804.21
IUPAC Name(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(c2c(F)c(F)c([N+]#[C-])c(F)c2F)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1c(F)c(F)c(C#N)c(F)c1F)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\C(c2ccc(OC(F)(F)F)cc2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)cc1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\C(c2ccccn2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccccn1)/C3=C(\C#N)[N+]#[C-]
InChIInChI=1S/C34H2F8N8.C34H10F6N6O2.C30H10N8/c1-48-18(9-46)20-13-5-12-14(4-11(13)15(6-43)22(20)24-28(37)26(35)17(8-45)27(36)29(24)38)21(19(10-47)49-2)23(16(12)7-44)25-30(39)32(41)34(50-3)33(42)31(25)40;1-45-27(15-43)31-23-11-22-24(12-21(23)25(13-41)29(31)17-3-7-19(8-4-17)47-33(35,36)37)32(28(16-44)46-2)30(26(22)14-42)18-5-9-20(10-6-18)48-34(38,39)40;1-35-25(15-33)27-19-11-18-20(12-17(19)21(13-31)29(27)23-7-3-5-9-37-23)28(26(16-34)36-2)30(22(18)14-32)24-8-4-6-10-38-24/h4-5H;3-12H;3-12H/b20-18+,21-19-;31-27-,32-28+;27-25-,28-26+
InChIKeyMRZMTVTUCSJKJO-NDPAMAMHSA-N
XLogP22.79
TPSA384.03 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001805.38
LogP ≤ 522.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile 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

2-[4-Fluoro-2-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2-pyridin-2-ylphenyl]-6-[(4-methoxyphenyl)methyl]phenyl]pyridine
CID 134833888
2-(2-Phenyl-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyridine-4-carbonitrile
CID 162410583
5-[4-(2'-Fluoro-2-trifluoromethyl-biphenyl-4-yloxymethyl)-phenyl]-pyridine-2-carbonitrile
CID 16048468
4-[[2,6-difluoro-4-[2-fluoro-4-[4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383302
4-[4-[[2,6-difluoro-4-[2-fluoro-4-[5-[(E)-pent-3-enyl]-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
CID 58383447
4-[4-[[2,6-Difluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2,6-difluorobenzonitrile
CID 58383580
5-But-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
CID 58383613
4-[4-[4-[Difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]phenyl]-2-fluorophenyl]-2,6-difluorobenzonitrile
CID 58383616
4-[[2,6-Difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383619
4-[[2,6-Difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383633
4-[[2,6-Difluoro-4-[2-fluoro-4-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 58383634
4-[4-[[2,6-Difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
CID 58383698

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile?
The IUPAC name of (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile (CID 159654414) is (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile.
What is the SMILES notation for (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile?
The canonical SMILES for (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile is [C-]#[N+]/C(C#N)=C1\C(c2c(F)c(F)c([N+]#[C-])c(F)c2F)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1c(F)c(F)c(C#N)c(F)c1F)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\C(c2ccc(OC(F)(F)F)cc2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccc(OC(F)(F)F)cc1)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\C(c2ccccn2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccccn1)/C3=C(\C#N)[N+]#[C-].
What is the InChIKey of (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile?
The InChIKey is MRZMTVTUCSJKJO-NDPAMAMHSA-N. The full InChI is InChI=1S/C34H2F8N8.C34H10F6N6O2.C30H10N8/c1-48-18(9-46)20-13-5-12-14(4-11(13)15(6-43)22(20)24-28(37)26(35)17(8-45)27(36)29(24)38)21(19(10-47)49-2)23(16(12)7-44)25-30(39)32(41)34(50-3)33(42)31(25)40;1-45-27(15-43)31-23-11-22-24(12-21(23)25(13-41)29(31)17-3-7-19(8-4-17)47-33(35,36)37)32(28(16-44)46-2)30(26(22)14-42)18-5-9-20(10-6-18)48-34(38,39)40;1-35-25(15-33)27-19-11-18-20(12-17(19)21(13-31)29(27)23-7-3-5-9-37-23)28(26(16-34)36-2)30(22(18)14-32)24-8-4-6-10-38-24/h4-5H;3-12H;3-12H/b20-18+,21-19-;31-27-,32-28+;27-25-,28-26+.
What are the key properties of (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile?
(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile has a molecular weight of 1805.38 g/mol, XLogP of 22.79, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-dipyridin-2-yl-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 159654414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).