9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

C45H31N3 — CID 163806993

IUPAC9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILESCc1ccc(-c2ccccc2-n2c3ccccc3c3cc(C#N)ccc32)cc1-c1ccc(-n2c3ccccc3c3c(C)cccc32)cc1
InChIInChI=1S/C45H31N3/c1-29-18-20-33(35-11-3-6-14-40(35)48-41-15-7-4-12-36(41)39-26-31(28-46)19-25-43(39)48)27-38(29)32-21-23-34(24-22-32)47-42-16-8-5-13-37(42)45-30(2)10-9-17-44(45)47/h3-27H,1-2H3
InChIKeyNJWFLPZJGGQGKF-UHFFFAOYSA-N
MW613.76 g/mol
LogP11.70
Rot. Bonds4

About 9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 163806993) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID163806993
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILESCc1ccc(-c2ccccc2-n2c3ccccc3c3cc(C#N)ccc32)cc1-c1ccc(-n2c3ccccc3c3c(C)cccc32)cc1
InChIInChI=1S/C45H31N3/c1-29-18-20-33(35-11-3-6-14-40(35)48-41-15-7-4-12-36(41)39-26-31(28-46)19-25-43(39)48)27-38(29)32-21-23-34(24-22-32)47-42-16-8-5-13-37(42)45-30(2)10-9-17-44(45)47/h3-27H,1-2H3
InChIKeyNJWFLPZJGGQGKF-UHFFFAOYSA-N
XLogP11.70
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[9-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]carbazol-4-yl]carbazole-3-carbonitrile
CID 147828212
9-[2-[3-cyano-4-[4-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155080172
9-[4-[2-cyano-4-[2-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155080180
9-[9-[4-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazol-4-yl]carbazole-3-carbonitrile
CID 149264127
9-[2-[3-(4-carbazol-9-ylphenyl)-4-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081345
9-[4-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079728
9-[9-[2-(4-cyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 164957038
9-[4-[3-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079498
9-[4-[2-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155079786
9-[2-[2-cyano-5-[4-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155080052
4-[3-[9-(4-cyanophenyl)carbazol-4-yl]carbazol-9-yl]benzonitrile
CID 122384230
4-(2-carbazol-9-ylphenyl)-5-[4-(3-cyanocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 155081493

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 163806993) is 9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is Cc1ccc(-c2ccccc2-n2c3ccccc3c3cc(C#N)ccc32)cc1-c1ccc(-n2c3ccccc3c3c(C)cccc32)cc1.
What is the InChIKey of 9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is NJWFLPZJGGQGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-29-18-20-33(35-11-3-6-14-40(35)48-41-15-7-4-12-36(41)39-26-31(28-46)19-25-43(39)48)27-38(29)32-21-23-34(24-22-32)47-42-16-8-5-13-37(42)45-30(2)10-9-17-44(45)47/h3-27H,1-2H3.
What are the key properties of 9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 613.76 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 163806993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).