5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile

C47H33N5 — CID 167280581

IUPAC5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile
SMILESC=Cc1c(/C=C\C)c2ccccc2n1C1=CCC(c2ccc(-c3c(C#N)cccc3-n3c4c(c5ccccc53)C=C(C#N)C=CC4)cc2C#N)C=C1
InChIInChI=1S/C47H33N5/c1-3-11-38-39-14-5-7-16-43(39)51(42(38)4-2)36-23-20-32(21-24-36)37-25-22-33(27-35(37)30-50)47-34(29-49)13-10-19-46(47)52-44-17-8-6-15-40(44)41-26-31(28-48)12-9-18-45(41)52/h3-17,19-20,22-27,32H,2,18,21H2,1H3/b11-3-
InChIKeyGYULZCZTVRZSCT-JYOAFUTRSA-N
MW667.82 g/mol
LogP11.28
Rot. Bonds6

About 5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile

5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile (PubChem CID 167280581) has the molecular formula C47H33N5 and a molecular weight of 667.82 g/mol. Its IUPAC name is 5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile.

Molecular Properties

Compound Name5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile
PubChem CID167280581
Molecular FormulaC47H33N5
Molecular Weight667.82 g/mol
Exact Mass667.27
IUPAC Name5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile
SMILESC=Cc1c(/C=C\C)c2ccccc2n1C1=CCC(c2ccc(-c3c(C#N)cccc3-n3c4c(c5ccccc53)C=C(C#N)C=CC4)cc2C#N)C=C1
InChIInChI=1S/C47H33N5/c1-3-11-38-39-14-5-7-16-43(39)51(42(38)4-2)36-23-20-32(21-24-36)37-25-22-33(27-35(37)30-50)47-34(29-49)13-10-19-46(47)52-44-17-8-6-15-40(44)41-26-31(28-48)12-9-18-45(41)52/h3-17,19-20,22-27,32H,2,18,21H2,1H3/b11-3-
InChIKeyGYULZCZTVRZSCT-JYOAFUTRSA-N
XLogP11.28
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 ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[3-cyano-2-[3-[3-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155086269
3-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]benzonitrile
CID 144604962
9-[3-cyano-4-[2-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]phenyl]phenyl]carbazole-1-carbonitrile
CID 154958001
2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile
CID 135160706
9-[3-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
CID 89315996
9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile
CID 167280509
9-[4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-3,4-dihydrocarbazole
CID 89302416
5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile
CID 167280873
9-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]-5,6-diphenylpyrazin-2-yl]carbazole-3-carbonitrile
CID 167006494
2-[3,4-di(carbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 129303675
ethane;2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indole
CID 176690298
3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile
CID 139565921

Frequently Asked Questions

What is the IUPAC name of 5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile?
The IUPAC name of 5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile (CID 167280581) is 5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile.
What is the SMILES notation for 5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile?
The canonical SMILES for 5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile is C=Cc1c(/C=C\C)c2ccccc2n1C1=CCC(c2ccc(-c3c(C#N)cccc3-n3c4c(c5ccccc53)C=C(C#N)C=CC4)cc2C#N)C=C1.
What is the InChIKey of 5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile?
The InChIKey is GYULZCZTVRZSCT-JYOAFUTRSA-N. The full InChI is InChI=1S/C47H33N5/c1-3-11-38-39-14-5-7-16-43(39)51(42(38)4-2)36-23-20-32(21-24-36)37-25-22-33(27-35(37)30-50)47-34(29-49)13-10-19-46(47)52-44-17-8-6-15-40(44)41-26-31(28-48)12-9-18-45(41)52/h3-17,19-20,22-27,32H,2,18,21H2,1H3/b11-3-.
What are the key properties of 5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile?
5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile has a molecular weight of 667.82 g/mol, XLogP of 11.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-cyano-2-[3-cyano-4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole-9-carbonitrile is sourced from PubChem (CID 167280581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).