5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

C46H16F2N8 — CID 153492818

IUPAC5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]C1=C(c2ccc(F)cc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)C(C#N)=C(c1ccc(F)cc1)/C3=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C46H16F2N8/c1-53-33-16-29(17-34(18-33)54-2)39(23-51)43-37-20-36-35(19-38(37)46(56-4)42(43)28-7-11-32(48)12-8-28)40(24-52)41(27-5-9-31(47)10-6-27)44(36)45(55-3)30-14-25(21-49)13-26(15-30)22-50/h5-20H/b43-39-,45-44+
InChIKeyWESORPBWUDWRDH-DTNUZDQTSA-N
MW718.69 g/mol
LogP11.28
Rot. Bonds4

About 5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (PubChem CID 153492818) has the molecular formula C46H16F2N8 and a molecular weight of 718.69 g/mol. Its IUPAC name is 5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
PubChem CID153492818
Molecular FormulaC46H16F2N8
Molecular Weight718.69 g/mol
Exact Mass718.15
IUPAC Name5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]C1=C(c2ccc(F)cc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)C(C#N)=C(c1ccc(F)cc1)/C3=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C46H16F2N8/c1-53-33-16-29(17-34(18-33)54-2)39(23-51)43-37-20-36-35(19-38(37)46(56-4)42(43)28-7-11-32(48)12-8-28)40(24-52)41(27-5-9-31(47)10-6-27)44(36)45(55-3)30-14-25(21-49)13-26(15-30)22-50/h5-20H/b43-39-,45-44+
InChIKeyWESORPBWUDWRDH-DTNUZDQTSA-N
XLogP11.28
TPSA112.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.69
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-Cyano-5-fluorophenyl)-5-[9-[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]fluoren-9-yl]phenyl]-5-fluorobenzonitrile
CID 58142181
3-[3-(3-Cyano-5-fluorophenyl)-5-[[3-(3-cyano-5-fluorophenyl)-5-(3-fluoro-5-isocyanophenyl)phenyl]methyl]phenyl]-5-fluorobenzonitrile
CID 58299143
5-[(6Z,12E)-6,12-bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile
CID 58509846
5-[6,12-Bis[cyano(isocyano)methylidene]-2-(4-fluoro-3-isocyanophenyl)indeno[1,2-b]fluoren-8-yl]-2-fluorobenzonitrile
CID 76808149
2-fluoro-5-(N-[6-(N-(4-fluoro-3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile
CID 123490645
3-[(Z)-[(4Z)-4-[cyano-(3-isocyanophenyl)methylidene]-2,5-bis(2,3,4,5,6-pentafluorophenyl)cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]benzonitrile
CID 123504786
5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile
CID 123527535
4-[16-(4-Cyano-2-methylphenyl)-10-isocyano-23-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20(28),21,23,25-tetradecaenyl]-3-methylbenzonitrile
CID 123651158
5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile
CID 123830283
4,5-Diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile
CID 123940495
4-[16-(4-Cyano-2-methylphenyl)-10-isocyano-25-[4-(trifluoromethyl)phenyl]-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaenyl]-3-methylbenzonitrile
CID 140681648
5-[4-(3-Cyano-4-fluoro-5-isocyanophenyl)-2,3,5,6-tetramethylphenyl]-2-fluoro-3-isocyanobenzonitrile
CID 140701396

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (CID 153492818) is 5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is [C-]#[N+]C1=C(c2ccc(F)cc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)C(C#N)=C(c1ccc(F)cc1)/C3=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1.
What is the InChIKey of 5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The InChIKey is WESORPBWUDWRDH-DTNUZDQTSA-N. The full InChI is InChI=1S/C46H16F2N8/c1-53-33-16-29(17-34(18-33)54-2)39(23-51)43-37-20-36-35(19-38(37)46(56-4)42(43)28-7-11-32(48)12-8-28)40(24-52)41(27-5-9-31(47)10-6-27)44(36)45(55-3)30-14-25(21-49)13-26(15-30)22-50/h5-20H/b43-39-,45-44+.
What are the key properties of 5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile has a molecular weight of 718.69 g/mol, XLogP of 11.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153492818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).