9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole

C55H40N4 — CID 126730446

IUPAC9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole
SMILESCc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-c2cc(-c3ccccc3C)nc(-c3ccccc3C)n2)cc1
InChIInChI=1S/C55H40N4/c1-35-14-4-6-16-43(35)50-34-49(56-55(57-50)44-17-7-5-15-36(44)2)39-26-24-38(25-27-39)42-30-28-40(32-37(42)3)58-53-23-13-10-20-47(53)48-33-41(29-31-54(48)58)59-51-21-11-8-18-45(51)46-19-9-12-22-52(46)59/h4-34H,1-3H3
InChIKeyFNVAFOYKKURWSK-UHFFFAOYSA-N
MW756.95 g/mol
LogP14.26
Rot. Bonds6

About 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole

9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole (PubChem CID 126730446) has the molecular formula C55H40N4 and a molecular weight of 756.95 g/mol. Its IUPAC name is 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole.

Molecular Properties

Compound Name9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole
PubChem CID126730446
Molecular FormulaC55H40N4
Molecular Weight756.95 g/mol
Exact Mass756.33
IUPAC Name9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole
SMILESCc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-c2cc(-c3ccccc3C)nc(-c3ccccc3C)n2)cc1
InChIInChI=1S/C55H40N4/c1-35-14-4-6-16-43(35)50-34-49(56-55(57-50)44-17-7-5-15-36(44)2)39-26-24-38(25-27-39)42-30-28-40(32-37(42)3)58-53-23-13-10-20-47(53)48-33-41(29-31-54(48)58)59-51-21-11-8-18-45(51)46-19-9-12-22-52(46)59/h4-34H,1-3H3
InChIKeyFNVAFOYKKURWSK-UHFFFAOYSA-N
XLogP14.26
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-carbazol-9-yl-9-[4-[2-(2-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 126730487
9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole
CID 126729982
9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole
CID 126730073
9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole
CID 126730403
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
9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-2,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 126730586
9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-bis(4-methylphenyl)carbazol-3-amine
CID 126730583
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-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(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
9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 126730654
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734753

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole?
The IUPAC name of 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole (CID 126730446) is 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole.
What is the SMILES notation for 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole?
The canonical SMILES for 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole is Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-c2cc(-c3ccccc3C)nc(-c3ccccc3C)n2)cc1.
What is the InChIKey of 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole?
The InChIKey is FNVAFOYKKURWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N4/c1-35-14-4-6-16-43(35)50-34-49(56-55(57-50)44-17-7-5-15-36(44)2)39-26-24-38(25-27-39)42-30-28-40(32-37(42)3)58-53-23-13-10-20-47(53)48-33-41(29-31-54(48)58)59-51-21-11-8-18-45(51)46-19-9-12-22-52(46)59/h4-34H,1-3H3.
What are the key properties of 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole?
9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole has a molecular weight of 756.95 g/mol, XLogP of 14.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole is sourced from PubChem (CID 126730446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).