7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile

C33H21N5 — CID 146519238

IUPAC7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile
SMILESN#CC1=CC[C@H]2C(=C1)C1=C(CCC=C1)N2c1ccc2c3cc(C#N)ccc3n(-c3ccccc3C#N)c2c1
InChIInChI=1S/C33H21N5/c34-18-21-9-13-31-27(15-21)25-6-2-4-8-30(25)37(31)24-11-12-26-28-16-22(19-35)10-14-32(28)38(33(26)17-24)29-7-3-1-5-23(29)20-36/h1-3,5-7,9-12,14-17,31H,4,8,13H2/t31-/m0/s1
InChIKeyQFUHQBQNGREHCH-HKBQPEDESA-N
MW487.57 g/mol
LogP7.10
Rot. Bonds2

About 7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile

7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile (PubChem CID 146519238) has the molecular formula C33H21N5 and a molecular weight of 487.57 g/mol. Its IUPAC name is 7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile.

Molecular Properties

Compound Name7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile
PubChem CID146519238
Molecular FormulaC33H21N5
Molecular Weight487.57 g/mol
Exact Mass487.18
IUPAC Name7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile
SMILESN#CC1=CC[C@H]2C(=C1)C1=C(CCC=C1)N2c1ccc2c3cc(C#N)ccc3n(-c3ccccc3C#N)c2c1
InChIInChI=1S/C33H21N5/c34-18-21-9-13-31-27(15-21)25-6-2-4-8-30(25)37(31)24-11-12-26-28-16-22(19-35)10-14-32(28)38(33(26)17-24)29-7-3-1-5-23(29)20-36/h1-3,5-7,9-12,14-17,31H,4,8,13H2/t31-/m0/s1
InChIKeyQFUHQBQNGREHCH-HKBQPEDESA-N
XLogP7.10
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(2-cyanophenyl)-7-(6-cyano-1,2,6,7-tetrahydrocarbazol-9-yl)carbazole-3-carbonitrile
CID 146518124
9-[4-[4-(2-carbazol-9-ylcyclohexa-1,5-dien-1-yl)phenyl]-3-cyanophenyl]carbazole-3,6-dicarbonitrile
CID 155086243
9-(4-cyanocyclohexa-2,4-dien-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile
CID 146182087
9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile
CID 146185736
9-(4-cyanocyclohexen-1-yl)-8-[2-[9-(2-cyanophenyl)carbazol-2-yl]phenyl]carbazole-3-carbonitrile
CID 146181908
9-(4-cyanophenyl)-8-[9-(2-cyanophenyl)carbazol-1-yl]carbazole-3-carbonitrile
CID 139351913
8-carbazol-9-yl-9-[4-[3-cyano-4-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-2-carbonitrile
CID 154958974
9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080021
9-[4-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155081587
3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile
CID 158773302
9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile
CID 155086516
9-[5-[2-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-cyanophenyl]carbazole-2-carbonitrile
CID 154958901

Frequently Asked Questions

What is the IUPAC name of 7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile?
The IUPAC name of 7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile (CID 146519238) is 7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile.
What is the SMILES notation for 7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile?
The canonical SMILES for 7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile is N#CC1=CC[C@H]2C(=C1)C1=C(CCC=C1)N2c1ccc2c3cc(C#N)ccc3n(-c3ccccc3C#N)c2c1.
What is the InChIKey of 7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile?
The InChIKey is QFUHQBQNGREHCH-HKBQPEDESA-N. The full InChI is InChI=1S/C33H21N5/c34-18-21-9-13-31-27(15-21)25-6-2-4-8-30(25)37(31)24-11-12-26-28-16-22(19-35)10-14-32(28)38(33(26)17-24)29-7-3-1-5-23(29)20-36/h1-3,5-7,9-12,14-17,31H,4,8,13H2/t31-/m0/s1.
What are the key properties of 7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile?
7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile has a molecular weight of 487.57 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8aS)-6-cyano-1,2,8,8a-tetrahydrocarbazol-9-yl]-9-(2-cyanophenyl)carbazole-3-carbonitrile is sourced from PubChem (CID 146519238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).