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

C60H42N4 — CID 126730398

IUPAC3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole
SMILESCc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc(C)c1-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C60H42N4/c1-39-35-48(64-57-24-14-11-21-51(57)52-37-47(33-34-58(52)64)63-55-22-12-9-19-49(55)50-20-10-13-23-56(50)63)36-40(2)59(39)45-31-27-42(28-32-45)41-25-29-44(30-26-41)54-38-53(43-15-5-3-6-16-43)61-60(62-54)46-17-7-4-8-18-46/h3-38H,1-2H3
InChIKeyZAYPBPUXWHUKGJ-UHFFFAOYSA-N
MW819.02 g/mol
LogP15.62
Rot. Bonds7

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

3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole (PubChem CID 126730398) has the molecular formula C60H42N4 and a molecular weight of 819.02 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole.

Molecular Properties

Compound Name3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole
PubChem CID126730398
Molecular FormulaC60H42N4
Molecular Weight819.02 g/mol
Exact Mass818.34
IUPAC Name3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole
SMILESCc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc(C)c1-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C60H42N4/c1-39-35-48(64-57-24-14-11-21-51(57)52-37-47(33-34-58(52)64)63-55-22-12-9-19-49(55)50-20-10-13-23-56(50)63)36-40(2)59(39)45-31-27-42(28-32-45)41-25-29-44(30-26-41)54-38-53(43-15-5-3-6-16-43)61-60(62-54)46-17-7-4-8-18-46/h3-38H,1-2H3
InChIKeyZAYPBPUXWHUKGJ-UHFFFAOYSA-N
XLogP15.62
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-3,5-dimethylphenyl]phenyl]phenyl]carbazole
CID 126729919
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416
3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730006
5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzene-1,3-dicarbonitrile
CID 126730094
9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole
CID 126730359
3-(2,6-dimethylphenyl)-9-[3-[3-(2,6-dimethylphenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 152543561
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-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 126734518
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-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole?
The IUPAC name of 3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole (CID 126730398) is 3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole.
What is the SMILES notation for 3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole?
The canonical SMILES for 3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole is Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc(C)c1-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole?
The InChIKey is ZAYPBPUXWHUKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N4/c1-39-35-48(64-57-24-14-11-21-51(57)52-37-47(33-34-58(52)64)63-55-22-12-9-19-49(55)50-20-10-13-23-56(50)63)36-40(2)59(39)45-31-27-42(28-32-45)41-25-29-44(30-26-41)54-38-53(43-15-5-3-6-16-43)61-60(62-54)46-17-7-4-8-18-46/h3-38H,1-2H3.
What are the key properties of 3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole?
3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole has a molecular weight of 819.02 g/mol, XLogP of 15.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbazol-9-yl-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,5-dimethylphenyl]carbazole is sourced from PubChem (CID 126730398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).