9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile

C45H29N5 — CID 155086639

IUPAC9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc(C3C=CCCC3n3c4ccccc4c4cc(C#N)ccc43)c(C#N)c2)c1
InChIInChI=1S/C45H29N5/c46-26-29-16-20-44-39(22-29)37-11-2-4-13-41(37)49(44)34-9-7-8-31(25-34)32-18-19-35(33(24-32)28-48)36-10-1-5-14-42(36)50-43-15-6-3-12-38(43)40-23-30(27-47)17-21-45(40)50/h1-4,6-13,15-25,36,42H,5,14H2
InChIKeyAWOBNULNLFISJS-UHFFFAOYSA-N
MW639.76 g/mol
LogP10.85
Rot. Bonds4

About 9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile

9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile (PubChem CID 155086639) has the molecular formula C45H29N5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile
PubChem CID155086639
Molecular FormulaC45H29N5
Molecular Weight639.76 g/mol
Exact Mass639.24
IUPAC Name9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc(C3C=CCCC3n3c4ccccc4c4cc(C#N)ccc43)c(C#N)c2)c1
InChIInChI=1S/C45H29N5/c46-26-29-16-20-44-39(22-29)37-11-2-4-13-41(37)49(44)34-9-7-8-31(25-34)32-18-19-35(33(24-32)28-48)36-10-1-5-14-42(36)50-43-15-6-3-12-38(43)40-23-30(27-47)17-21-45(40)50/h1-4,6-13,15-25,36,42H,5,14H2
InChIKeyAWOBNULNLFISJS-UHFFFAOYSA-N
XLogP10.85
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[3-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 118650216
3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile
CID 155017021
9-[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958752
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
9-[3-(3-dibenzofuran-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 139303898
9-[3-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)-3-methylcyclohexa-1,5-dien-1-yl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155086189
9-[3-[4-(2-carbazol-9-yl-3-cyanophenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081749
4-[4-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 126747004
9-[3-[3-(3-cyanophenyl)phenyl]-5-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 126610493
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
6-carbazol-9-yl-9-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 149191639
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile (CID 155086639) is 9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc(C3C=CCCC3n3c4ccccc4c4cc(C#N)ccc43)c(C#N)c2)c1.
What is the InChIKey of 9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile?
The InChIKey is AWOBNULNLFISJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5/c46-26-29-16-20-44-39(22-29)37-11-2-4-13-41(37)49(44)34-9-7-8-31(25-34)32-18-19-35(33(24-32)28-48)36-10-1-5-14-42(36)50-43-15-6-3-12-38(43)40-23-30(27-47)17-21-45(40)50/h1-4,6-13,15-25,36,42H,5,14H2.
What are the key properties of 9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile?
9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile has a molecular weight of 639.76 g/mol, XLogP of 10.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-cyano-4-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohex-3-en-1-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 155086639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).