9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile

C46H29N5 — CID 167280750

IUPAC9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile
SMILESCC12C=CC=CC1N(c1cccc(-c3cc(-c4ccccc4-n4c5ccccc5c5ccccc54)ccc3C#N)c1C#N)c1ccc(C#N)cc12
InChIInChI=1S/C46H29N5/c1-46-24-9-8-19-45(46)51(44-23-20-30(27-47)25-39(44)46)43-18-10-14-34(38(43)29-49)37-26-31(21-22-32(37)28-48)33-11-2-5-15-40(33)50-41-16-6-3-12-35(41)36-13-4-7-17-42(36)50/h2-26,45H,1H3
InChIKeyCDWZGJYNQAINJQ-UHFFFAOYSA-N
MW651.77 g/mol
LogP10.64
Rot. Bonds4

About 9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile

9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile (PubChem CID 167280750) has the molecular formula C46H29N5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile
PubChem CID167280750
Molecular FormulaC46H29N5
Molecular Weight651.77 g/mol
Exact Mass651.24
IUPAC Name9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile
SMILESCC12C=CC=CC1N(c1cccc(-c3cc(-c4ccccc4-n4c5ccccc5c5ccccc54)ccc3C#N)c1C#N)c1ccc(C#N)cc12
InChIInChI=1S/C46H29N5/c1-46-24-9-8-19-45(46)51(44-23-20-30(27-47)25-39(44)46)43-18-10-14-34(38(43)29-49)37-26-31(21-22-32(37)28-48)33-11-2-5-15-40(33)50-41-16-6-3-12-35(41)36-13-4-7-17-42(36)50/h2-26,45H,1H3
InChIKeyCDWZGJYNQAINJQ-UHFFFAOYSA-N
XLogP10.64
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 155086208
9-[2-[4-(3-carbazol-9-yl-2-cyanophenyl)-3-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155080288
9-[2-[3-(3-carbazol-9-yl-4-cyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155080542
9-[4-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079728
9-[2-[3-(4-carbazol-9-ylphenyl)-4-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081345
3-carbazol-9-yl-6-[4-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 155081593
4-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]-3-[2-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 164743889
9-[4-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155080575
9-[3-(4b-methyl-8aH-carbazol-9-yl)-5-carbazol-9-ylphenyl]carbazole
CID 91518473
9-[5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-2,6-dicarbonitrile
CID 155604852
3-[2-(20-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,16,18-octaen-14-yl)phenyl]-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 155299689
2-(2-carbazol-9-yl-5-cyanophenyl)-6-(4-carbazol-9-ylphenyl)benzonitrile
CID 155080419

Frequently Asked Questions

What is the IUPAC name of 9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile?
The IUPAC name of 9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile (CID 167280750) is 9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile is CC12C=CC=CC1N(c1cccc(-c3cc(-c4ccccc4-n4c5ccccc5c5ccccc54)ccc3C#N)c1C#N)c1ccc(C#N)cc12.
What is the InChIKey of 9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile?
The InChIKey is CDWZGJYNQAINJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5/c1-46-24-9-8-19-45(46)51(44-23-20-30(27-47)25-39(44)46)43-18-10-14-34(38(43)29-49)37-26-31(21-22-32(37)28-48)33-11-2-5-15-40(33)50-41-16-6-3-12-35(41)36-13-4-7-17-42(36)50/h2-26,45H,1H3.
What are the key properties of 9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile?
9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile has a molecular weight of 651.77 g/mol, XLogP of 10.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-2-cyanophenyl]-4b-methyl-8aH-carbazole-3-carbonitrile is sourced from PubChem (CID 167280750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).