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

C55H40N4 — CID 126730465

IUPAC9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole
SMILESCc1cccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3C)nc(-c3cccc(C)c3)n2)c1
InChIInChI=1S/C55H40N4/c1-35-12-10-14-40(30-35)49-34-50(57-55(56-49)41-15-11-13-36(2)31-41)44-28-24-39(32-37(44)3)38-22-25-42(26-23-38)58-53-21-9-6-18-47(53)48-33-43(27-29-54(48)58)59-51-19-7-4-16-45(51)46-17-5-8-20-52(46)59/h4-34H,1-3H3
InChIKeyLBNJLXSDXQEHRS-UHFFFAOYSA-N
MW756.95 g/mol
LogP14.26
Rot. Bonds6

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

9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole (PubChem CID 126730465) has the molecular formula C55H40N4 and a molecular weight of 756.95 g/mol. Its IUPAC name is 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole.

Molecular Properties

Compound Name9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole
PubChem CID126730465
Molecular FormulaC55H40N4
Molecular Weight756.95 g/mol
Exact Mass756.33
IUPAC Name9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole
SMILESCc1cccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3C)nc(-c3cccc(C)c3)n2)c1
InChIInChI=1S/C55H40N4/c1-35-12-10-14-40(30-35)49-34-50(57-55(56-49)41-15-11-13-36(2)31-41)44-28-24-39(32-37(44)3)38-22-25-42(26-23-38)58-53-21-9-6-18-47(53)48-33-43(27-29-54(48)58)59-51-19-7-4-16-45(51)46-17-5-8-20-52(46)59/h4-34H,1-3H3
InChIKeyLBNJLXSDXQEHRS-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

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-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-[9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-3,6-dimethylcarbazole
CID 126730480
3-carbazol-9-yl-9-[4-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 126730445
9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole
CID 126730359
9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole
CID 126729947
9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-2,6-dimethylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole
CID 126729988
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(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole
CID 126730037
9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole
CID 126730403
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
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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole?
The IUPAC name of 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole (CID 126730465) is 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole.
What is the SMILES notation for 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole?
The canonical SMILES for 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole is Cc1cccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3C)nc(-c3cccc(C)c3)n2)c1.
What is the InChIKey of 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole?
The InChIKey is LBNJLXSDXQEHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N4/c1-35-12-10-14-40(30-35)49-34-50(57-55(56-49)41-15-11-13-36(2)31-41)44-28-24-39(32-37(44)3)38-22-25-42(26-23-38)58-53-21-9-6-18-47(53)48-33-43(27-29-54(48)58)59-51-19-7-4-16-45(51)46-17-5-8-20-52(46)59/h4-34H,1-3H3.
What are the key properties of 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole?
9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-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(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole is sourced from PubChem (CID 126730465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).