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

C61H44N4 — CID 126730403

IUPAC9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole
SMILESCc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4C)cc3)nc(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C61H44N4/c1-39-16-20-44(21-17-39)55-38-56(63-61(62-55)46-22-18-40(2)19-23-46)45-26-24-43(25-27-45)50-34-30-47(36-41(50)3)42-28-31-48(32-29-42)64-59-15-9-6-12-53(59)54-37-49(33-35-60(54)64)65-57-13-7-4-10-51(57)52-11-5-8-14-58(52)65/h4-38H,1-3H3
InChIKeyILXKNJNOPWHWSH-UHFFFAOYSA-N
MW833.05 g/mol
LogP15.93
Rot. Bonds7

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

9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole (PubChem CID 126730403) has the molecular formula C61H44N4 and a molecular weight of 833.05 g/mol. Its IUPAC name is 9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole.

Molecular Properties

Compound Name9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole
PubChem CID126730403
Molecular FormulaC61H44N4
Molecular Weight833.05 g/mol
Exact Mass832.36
IUPAC Name9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole
SMILESCc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4C)cc3)nc(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C61H44N4/c1-39-16-20-44(21-17-39)55-38-56(63-61(62-55)46-22-18-40(2)19-23-46)45-26-24-43(25-27-45)50-34-30-47(36-41(50)3)42-28-31-48(32-29-42)64-59-15-9-6-12-53(59)54-37-49(33-35-60(54)64)65-57-13-7-4-10-51(57)52-11-5-8-14-58(52)65/h4-38H,1-3H3
InChIKeyILXKNJNOPWHWSH-UHFFFAOYSA-N
XLogP15.93
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.05
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(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)phenyl]phenyl]carbazole
CID 126730006
9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole
CID 126730465
9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole
CID 126729987
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,5-dimethylphenyl]carbazole
CID 126730426
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-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]-3-carbazol-9-ylcarbazole
CID 126730446
3-carbazol-9-yl-9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 162231924
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-(4-methylphenyl)carbazole
CID 71287081
9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-methylphenyl]phenyl]phenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-3,6-diamine
CID 126730142

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole?
The IUPAC name of 9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole (CID 126730403) is 9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole.
What is the SMILES notation for 9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole?
The canonical SMILES for 9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole is Cc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4C)cc3)nc(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole?
The InChIKey is ILXKNJNOPWHWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N4/c1-39-16-20-44(21-17-39)55-38-56(63-61(62-55)46-22-18-40(2)19-23-46)45-26-24-43(25-27-45)50-34-30-47(36-41(50)3)42-28-31-48(32-29-42)64-59-15-9-6-12-53(59)54-37-49(33-35-60(54)64)65-57-13-7-4-10-51(57)52-11-5-8-14-58(52)65/h4-38H,1-3H3.
What are the key properties of 9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole?
9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole has a molecular weight of 833.05 g/mol, XLogP of 15.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole is sourced from PubChem (CID 126730403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).