9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile

C47H33N5 — CID 167280512

IUPAC9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile
SMILESC=C(C)/C(=C(/C=C\C)n1c2ccccc2c2ccccc21)c1ccccc1-c1cccc(-n2c3c(c4cc(C#N)ccc42)CC(C#N)C=C3)c1C#N
InChIInChI=1S/C47H33N5/c1-4-12-46(52-41-18-9-7-14-35(41)36-15-8-10-19-42(36)52)47(30(2)3)37-16-6-5-13-33(37)34-17-11-20-43(40(34)29-50)51-44-23-21-31(27-48)25-38(44)39-26-32(28-49)22-24-45(39)51/h4-25,32H,2,26H2,1,3H3/b12-4-,47-46-
InChIKeyCWHJSNFPXFWFOG-KNXGHNIASA-N
MW667.82 g/mol
LogP11.38
Rot. Bonds6

About 9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile

9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile (PubChem CID 167280512) has the molecular formula C47H33N5 and a molecular weight of 667.82 g/mol. Its IUPAC name is 9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile
PubChem CID167280512
Molecular FormulaC47H33N5
Molecular Weight667.82 g/mol
Exact Mass667.27
IUPAC Name9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile
SMILESC=C(C)/C(=C(/C=C\C)n1c2ccccc2c2ccccc21)c1ccccc1-c1cccc(-n2c3c(c4cc(C#N)ccc42)CC(C#N)C=C3)c1C#N
InChIInChI=1S/C47H33N5/c1-4-12-46(52-41-18-9-7-14-35(41)36-15-8-10-19-42(36)52)47(30(2)3)37-16-6-5-13-33(37)34-17-11-20-43(40(34)29-50)51-44-23-21-31(27-48)25-38(44)39-26-32(28-49)22-24-45(39)51/h4-25,32H,2,26H2,1,3H3/b12-4-,47-46-
InChIKeyCWHJSNFPXFWFOG-KNXGHNIASA-N
XLogP11.38
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.82
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

9-[2-[2-(3-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155081146
5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 163895888
9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 154958508
5-[6-(3-cyano-3,4-dihydrocarbazol-9-yl)-2-pyridinyl]-8H-cyclohepta[b]indole-2-carbonitrile
CID 163939328
9-[2-[4-(3-carbazol-9-yl-2-cyanophenyl)-3-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155080288
9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile
CID 146185736
3-carbazol-9-yl-5-[2-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 163872016
9-[3-[3-(2-carbazol-9-yl-4-cyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 167280274
9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155604722
9-[4-[3-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079498
2-carbazol-9-yl-5-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile
CID 155080582
3-carbazol-9-yl-6-[4-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 155081593

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile (CID 167280512) is 9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile is C=C(C)/C(=C(/C=C\C)n1c2ccccc2c2ccccc21)c1ccccc1-c1cccc(-n2c3c(c4cc(C#N)ccc42)CC(C#N)C=C3)c1C#N.
What is the InChIKey of 9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile?
The InChIKey is CWHJSNFPXFWFOG-KNXGHNIASA-N. The full InChI is InChI=1S/C47H33N5/c1-4-12-46(52-41-18-9-7-14-35(41)36-15-8-10-19-42(36)52)47(30(2)3)37-16-6-5-13-33(37)34-17-11-20-43(40(34)29-50)51-44-23-21-31(27-48)25-38(44)39-26-32(28-49)22-24-45(39)51/h4-25,32H,2,26H2,1,3H3/b12-4-,47-46-.
What are the key properties of 9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile?
9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile has a molecular weight of 667.82 g/mol, XLogP of 11.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[2-[(3Z,5Z)-4-carbazol-9-yl-2-methylhepta-1,3,5-trien-3-yl]phenyl]-2-cyanophenyl]-3,4-dihydrocarbazole-3,6-dicarbonitrile is sourced from PubChem (CID 167280512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).