9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile

C45H30N4 — CID 155086005

IUPAC9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile
SMILESCC1CC(c2cccc(-n3c4ccccc4c4c(C#N)cccc43)c2)=CC=C1c1c(C#N)cccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H30N4/c1-29-25-31(30-11-8-14-34(26-30)48-41-20-7-4-17-38(41)45-33(28-47)13-9-21-42(45)48)23-24-35(29)44-32(27-46)12-10-22-43(44)49-39-18-5-2-15-36(39)37-16-3-6-19-40(37)49/h2-24,26,29H,25H2,1H3
InChIKeyMDAVDVGOPCICHB-UHFFFAOYSA-N
MW626.76 g/mol
LogP11.13
Rot. Bonds4

About 9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile

9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile (PubChem CID 155086005) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile.

Molecular Properties

Compound Name9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile
PubChem CID155086005
Molecular FormulaC45H30N4
Molecular Weight626.76 g/mol
Exact Mass626.25
IUPAC Name9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile
SMILESCC1CC(c2cccc(-n3c4ccccc4c4c(C#N)cccc43)c2)=CC=C1c1c(C#N)cccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H30N4/c1-29-25-31(30-11-8-14-34(26-30)48-41-20-7-4-17-38(41)45-33(28-47)13-9-21-42(45)48)23-24-35(29)44-32(27-46)12-10-22-43(44)49-39-18-5-2-15-36(39)37-16-3-6-19-40(37)49/h2-24,26,29H,25H2,1H3
InChIKeyMDAVDVGOPCICHB-UHFFFAOYSA-N
XLogP11.13
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-[3-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-4-carbonitrile
CID 147595395
9-[4-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 154958854
9-[3-[3-(4-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 147223871
9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]carbazole-1-carbonitrile;9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile;9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[4-(3-carbazol-9-ylphenyl)phenyl]-3-cyanophenyl]carbazole-4-carbonitrile
CID 159235947
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-3-cyanophenyl]carbazole-3,5-dicarbonitrile
CID 155080977
9-[3-[3-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 155080518
9-[4-cyano-2-[3-[3-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603860
9-[2-[2-(4-carbazol-9-ylphenyl)-6-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 155079506
9-[2-[3-(1-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-1-carbonitrile
CID 154959166
9-[3-[5-cyano-2-[2-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155081657
9-[4-[4-(1-carbazol-9-ylcarbazol-9-yl)-3-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 147442900
6-carbazol-9-yl-9-phenylcarbazole-4-carbonitrile
CID 134597730

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile?
The IUPAC name of 9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile (CID 155086005) is 9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile.
What is the SMILES notation for 9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile?
The canonical SMILES for 9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile is CC1CC(c2cccc(-n3c4ccccc4c4c(C#N)cccc43)c2)=CC=C1c1c(C#N)cccc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile?
The InChIKey is MDAVDVGOPCICHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4/c1-29-25-31(30-11-8-14-34(26-30)48-41-20-7-4-17-38(41)45-33(28-47)13-9-21-42(45)48)23-24-35(29)44-32(27-46)12-10-22-43(44)49-39-18-5-2-15-36(39)37-16-3-6-19-40(37)49/h2-24,26,29H,25H2,1H3.
What are the key properties of 9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile?
9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile has a molecular weight of 626.76 g/mol, XLogP of 11.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-(2-carbazol-9-yl-6-cyanophenyl)-5-methylcyclohexa-1,3-dien-1-yl]phenyl]carbazole-4-carbonitrile is sourced from PubChem (CID 155086005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).