9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole

C62H45N5 — CID 126730073

IUPAC9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole
SMILESCc1ccccc1-c1cc(-c2c(C)cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2C)nc(-c2ccccc2C)n1
InChIInChI=1S/C62H45N5/c1-38-17-5-7-19-45(38)53-37-54(64-62(63-53)46-20-8-6-18-39(46)2)61-40(3)33-44(34-41(61)4)67-59-31-29-42(65-55-25-13-9-21-47(55)48-22-10-14-26-56(48)65)35-51(59)52-36-43(30-32-60(52)67)66-57-27-15-11-23-49(57)50-24-12-16-28-58(50)66/h5-37H,1-4H3
InChIKeyQJUSTFFDYTWARB-UHFFFAOYSA-N
MW860.08 g/mol
LogP16.00
Rot. Bonds6

About 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole

9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole (PubChem CID 126730073) has the molecular formula C62H45N5 and a molecular weight of 860.08 g/mol. Its IUPAC name is 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole.

Molecular Properties

Compound Name9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole
PubChem CID126730073
Molecular FormulaC62H45N5
Molecular Weight860.08 g/mol
Exact Mass859.37
IUPAC Name9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole
SMILESCc1ccccc1-c1cc(-c2c(C)cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2C)nc(-c2ccccc2C)n1
InChIInChI=1S/C62H45N5/c1-38-17-5-7-19-45(38)53-37-54(64-62(63-53)46-20-8-6-18-39(46)2)61-40(3)33-44(34-41(61)4)67-59-31-29-42(65-55-25-13-9-21-47(55)48-22-10-14-26-56(48)65)35-51(59)52-36-43(30-32-60(52)67)66-57-27-15-11-23-49(57)50-24-12-16-28-58(50)66/h5-37H,1-4H3
InChIKeyQJUSTFFDYTWARB-UHFFFAOYSA-N
XLogP16.00
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.08
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole
CID 126730446
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
2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 126734566
3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole
CID 126730398
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole
CID 126729919
9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 126730617
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-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 126730654
9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-2,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 126730586

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole?
The IUPAC name of 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole (CID 126730073) is 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole.
What is the SMILES notation for 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole?
The canonical SMILES for 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole is Cc1ccccc1-c1cc(-c2c(C)cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2C)nc(-c2ccccc2C)n1.
What is the InChIKey of 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole?
The InChIKey is QJUSTFFDYTWARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45N5/c1-38-17-5-7-19-45(38)53-37-54(64-62(63-53)46-20-8-6-18-39(46)2)61-40(3)33-44(34-41(61)4)67-59-31-29-42(65-55-25-13-9-21-47(55)48-22-10-14-26-56(48)65)35-51(59)52-36-43(30-32-60(52)67)66-57-27-15-11-23-49(57)50-24-12-16-28-58(50)66/h5-37H,1-4H3.
What are the key properties of 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole?
9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole has a molecular weight of 860.08 g/mol, XLogP of 16.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole is sourced from PubChem (CID 126730073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).