9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole

C49H36N4 — CID 174181980

IUPAC9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1cc(C)c(C)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C49H36N4/c1-31-22-24-46-39(26-31)37-18-10-12-20-44(37)52(46)36-23-25-47-40(29-36)38-19-11-13-21-45(38)53(47)48-28-33(3)32(2)27-41(48)49-50-42(34-14-6-4-7-15-34)30-43(51-49)35-16-8-5-9-17-35/h4-30H,1-3H3
InChIKeySCKVHOAIUPJSBP-UHFFFAOYSA-N
MW680.86 g/mol
LogP12.60
Rot. Bonds5

About 9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole

9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole (PubChem CID 174181980) has the molecular formula C49H36N4 and a molecular weight of 680.86 g/mol. Its IUPAC name is 9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole.

Molecular Properties

Compound Name9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole
PubChem CID174181980
Molecular FormulaC49H36N4
Molecular Weight680.86 g/mol
Exact Mass680.29
IUPAC Name9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1cc(C)c(C)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C49H36N4/c1-31-22-24-46-39(26-31)37-18-10-12-20-44(37)52(46)36-23-25-47-40(29-36)38-19-11-13-21-45(38)53(47)48-28-33(3)32(2)27-41(48)49-50-42(34-14-6-4-7-15-34)30-43(51-49)35-16-8-5-9-17-35/h4-30H,1-3H3
InChIKeySCKVHOAIUPJSBP-UHFFFAOYSA-N
XLogP12.60
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.86
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole
CID 174181977
9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole
CID 146512116
3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730006
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5-dimethylphenyl]carbazole
CID 126730426
9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3-carbazol-9-ylcarbazole
CID 137421093
3-carbazol-9-yl-9-[4-[2-(2-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 126730487
3-carbazol-9-yl-9-[4-[2-(2-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole;3-carbazol-9-yl-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole;3-carbazol-9-yl-9-[4-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole;9-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-3,6-dimethylcarbazole
CID 161152563
9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-3,6-bis(3-methylcarbazol-9-yl)carbazole
CID 126730044
3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-methylphenyl]phenyl]carbazole;3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]phenyl]carbazole;3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methylphenyl]carbazole
CID 162157887
3-carbazol-9-yl-9-[4-[4-[2-(2-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole;3-carbazol-9-yl-9-[4-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole;3-carbazol-9-yl-9-[4-[4-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 158213492
3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 126730061
9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-2,5-dimethylphenyl]phenyl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-2,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole;9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,5-dimethylphenyl]-3-carbazol-9-ylcarbazole;9-[9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]carbazol-3-yl]-3,6-dimethylcarbazole
CID 160909277

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole?
The IUPAC name of 9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole (CID 174181980) is 9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole.
What is the SMILES notation for 9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole?
The canonical SMILES for 9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole is Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1ccccc1n2-c1cc(C)c(C)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole?
The InChIKey is SCKVHOAIUPJSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4/c1-31-22-24-46-39(26-31)37-18-10-12-20-44(37)52(46)36-23-25-47-40(29-36)38-19-11-13-21-45(38)53(47)48-28-33(3)32(2)27-41(48)49-50-42(34-14-6-4-7-15-34)30-43(51-49)35-16-8-5-9-17-35/h4-30H,1-3H3.
What are the key properties of 9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole?
9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole has a molecular weight of 680.86 g/mol, XLogP of 12.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole is sourced from PubChem (CID 174181980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).