5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile

C46H31N5 — CID 167280190

IUPAC5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile
SMILESN#CC1=Cc2c(c3c(n2-c2ccccc2-c2cccc(C4=CCC(n5c6ccccc6c6cc(C#N)ccc65)C=C4)c2C#N)CCC=C3)C=CC1
InChIInChI=1S/C46H31N5/c47-27-30-9-7-15-38-37-11-2-6-18-44(37)51(46(38)26-30)43-17-5-1-10-36(43)35-14-8-13-34(41(35)29-49)32-20-22-33(23-21-32)50-42-16-4-3-12-39(42)40-25-31(28-48)19-24-45(40)50/h1-5,7-8,10-17,19-22,24-26,33H,6,9,18,23H2
InChIKeyGKSMYXZGTZVKMG-UHFFFAOYSA-N
MW653.79 g/mol
LogP10.86
Rot. Bonds4

About 5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile

5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile (PubChem CID 167280190) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile
PubChem CID167280190
Molecular FormulaC46H31N5
Molecular Weight653.79 g/mol
Exact Mass653.26
IUPAC Name5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile
SMILESN#CC1=Cc2c(c3c(n2-c2ccccc2-c2cccc(C4=CCC(n5c6ccccc6c6cc(C#N)ccc65)C=C4)c2C#N)CCC=C3)C=CC1
InChIInChI=1S/C46H31N5/c47-27-30-9-7-15-38-37-11-2-6-18-44(37)51(46(38)26-30)43-17-5-1-10-36(43)35-14-8-13-34(41(35)29-49)32-20-22-33(23-21-32)50-42-16-4-3-12-39(42)40-25-31(28-48)19-24-45(40)50/h1-5,7-8,10-17,19-22,24-26,33H,6,9,18,23H2
InChIKeyGKSMYXZGTZVKMG-UHFFFAOYSA-N
XLogP10.86
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile with MolForge

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Related Compounds

9-[2-[2-(3-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155081146
9-[2-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]phenyl]-3,4,7,8-tetrahydrocarbazole-2-carbonitrile
CID 167280339
9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 154958508
9-[4-[3-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079498
(3E)-1-[2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-5-cyanocyclohexa-1,3-dien-1-yl]-7-sulfanylidene-5,6-dihydro-2H-1-benzazonine-3,9-dicarbonitrile
CID 155086148
9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 167280770
9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155080249
5-[2-cyano-5-[2-[2-(2-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]-8H-cyclohepta[b]indole-9-carbonitrile
CID 155086606
4-(2-carbazol-9-ylphenyl)-2-[3-(3-cyanocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 155604943
9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile
CID 146182087
9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile
CID 139525721
2-(2-carbazol-9-ylphenyl)-5-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 163584925

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile?
The IUPAC name of 5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile (CID 167280190) is 5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile.
What is the SMILES notation for 5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile?
The canonical SMILES for 5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile is N#CC1=Cc2c(c3c(n2-c2ccccc2-c2cccc(C4=CCC(n5c6ccccc6c6cc(C#N)ccc65)C=C4)c2C#N)CCC=C3)C=CC1.
What is the InChIKey of 5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile?
The InChIKey is GKSMYXZGTZVKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5/c47-27-30-9-7-15-38-37-11-2-6-18-44(37)51(46(38)26-30)43-17-5-1-10-36(43)35-14-8-13-34(41(35)29-49)32-20-22-33(23-21-32)50-42-16-4-3-12-39(42)40-25-31(28-48)19-24-45(40)50/h1-5,7-8,10-17,19-22,24-26,33H,6,9,18,23H2.
What are the key properties of 5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile?
5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile has a molecular weight of 653.79 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile is sourced from PubChem (CID 167280190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).