2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile

C37H31N3 — CID 146518018

IUPAC2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1CC=CC=C1n1c2ccccc2c2cccc(-c3cccc(N4C5=CC=CCC5C5CCC=CC54)c3)c21
InChIInChI=1S/C37H31N3/c38-24-26-11-1-5-19-33(26)40-36-22-8-4-16-31(36)32-18-10-17-28(37(32)40)25-12-9-13-27(23-25)39-34-20-6-2-14-29(34)30-15-3-7-21-35(30)39/h1-2,4-10,12-13,16-23,26,29-30,35H,3,11,14-15H2
InChIKeySWXTYKIBSJUDBB-UHFFFAOYSA-N
MW517.68 g/mol
LogP9.02
Rot. Bonds3

About 2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile

2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 146518018) has the molecular formula C37H31N3 and a molecular weight of 517.68 g/mol. Its IUPAC name is 2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile
PubChem CID146518018
Molecular FormulaC37H31N3
Molecular Weight517.68 g/mol
Exact Mass517.25
IUPAC Name2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1CC=CC=C1n1c2ccccc2c2cccc(-c3cccc(N4C5=CC=CCC5C5CCC=CC54)c3)c21
InChIInChI=1S/C37H31N3/c38-24-26-11-1-5-19-33(26)40-36-22-8-4-16-31(36)32-18-10-17-28(37(32)40)25-12-9-13-27(23-25)39-34-20-6-2-14-29(34)30-15-3-7-21-35(30)39/h1-2,4-10,12-13,16-23,26,29-30,35H,3,11,14-15H2
InChIKeySWXTYKIBSJUDBB-UHFFFAOYSA-N
XLogP9.02
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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9-phenyl-1-(6'-phenylspiro[1,9a-dihydroxanthene-9,9'-xanthene]-3'-yl)carbazole
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2-carbazol-9-yl-6-(3-carbazol-9-ylphenyl)benzonitrile
CID 138653750
9-phenyl-1-[3-[3-phenyl-5-(9-phenylcarbazol-1-yl)phenyl]phenyl]carbazole
CID 71127197
1-[9-(3-phenylphenyl)carbazol-3-yl]-9-[4-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 154590389
1-(9-phenylcarbazol-1-yl)-9-(3-phenylphenyl)carbazole
CID 137466576
4-[1-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexene-1-carbonitrile
CID 146519250
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole
CID 23386664
3-(3-carbazol-9-ylphenyl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 164795494
9-phenyl-1-(3-triphenylen-2-ylphenyl)carbazole
CID 118014216
5-[4-(3-carbazol-9-ylphenyl)phenyl]pyridine-2-carbonitrile
CID 146543012
3,9-diphenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3,9-diphenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;1-phenyl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 160580937

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile (CID 146518018) is 2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile is N#CC1CC=CC=C1n1c2ccccc2c2cccc(-c3cccc(N4C5=CC=CCC5C5CCC=CC54)c3)c21.
What is the InChIKey of 2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is SWXTYKIBSJUDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N3/c38-24-26-11-1-5-19-33(26)40-36-22-8-4-16-31(36)32-18-10-17-28(37(32)40)25-12-9-13-27(23-25)39-34-20-6-2-14-29(34)30-15-3-7-21-35(30)39/h1-2,4-10,12-13,16-23,26,29-30,35H,3,11,14-15H2.
What are the key properties of 2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?
2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 517.68 g/mol, XLogP of 9.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,4,4a,4b,5,9a-hexahydrocarbazol-9-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 146518018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).