9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole

C66H48N6 — CID 146512116

IUPAC9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C66H48N6/c1-41-25-29-59-49(33-41)50-34-42(2)26-30-60(50)71(59)63-37-54(66-69-57(47-21-13-7-14-22-47)40-58(70-66)48-23-15-8-16-24-48)64(72-61-31-27-43(3)35-51(61)52-36-44(4)28-32-62(52)72)38-53(63)65-67-55(45-17-9-5-10-18-45)39-56(68-65)46-19-11-6-12-20-46/h5-40H,1-4H3
InChIKeyRVNFUSNEMOJLBE-UHFFFAOYSA-N
MW925.15 g/mol
LogP16.70
Rot. Bonds8

About 9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole

9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole (PubChem CID 146512116) has the molecular formula C66H48N6 and a molecular weight of 925.15 g/mol. Its IUPAC name is 9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole.

Molecular Properties

Compound Name9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole
PubChem CID146512116
Molecular FormulaC66H48N6
Molecular Weight925.15 g/mol
Exact Mass924.39
IUPAC Name9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C66H48N6/c1-41-25-29-59-49(33-41)50-34-42(2)26-30-60(50)71(59)63-37-54(66-69-57(47-21-13-7-14-22-47)40-58(70-66)48-23-15-8-16-24-48)64(72-61-31-27-43(3)35-51(61)52-36-44(4)28-32-62(52)72)38-53(63)65-67-55(45-17-9-5-10-18-45)39-56(68-65)46-19-11-6-12-20-46/h5-40H,1-4H3
InChIKeyRVNFUSNEMOJLBE-UHFFFAOYSA-N
XLogP16.70
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.15
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dimethylcarbazole
CID 146512114
9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole
CID 174181980
3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146511875
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole
CID 137420844
9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 155217704
9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole
CID 160692189
9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole
CID 137414730
9-[4-[4-(3-tert-butyl-5-methylphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole
CID 139438070
9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole
CID 137414540
9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 137420974
9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole
CID 161310460
2,5-bis[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729257

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole?
The IUPAC name of 9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole (CID 146512116) is 9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole.
What is the SMILES notation for 9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole?
The canonical SMILES for 9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole?
The InChIKey is RVNFUSNEMOJLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N6/c1-41-25-29-59-49(33-41)50-34-42(2)26-30-60(50)71(59)63-37-54(66-69-57(47-21-13-7-14-22-47)40-58(70-66)48-23-15-8-16-24-48)64(72-61-31-27-43(3)35-51(61)52-36-44(4)28-32-62(52)72)38-53(63)65-67-55(45-17-9-5-10-18-45)39-56(68-65)46-19-11-6-12-20-46/h5-40H,1-4H3.
What are the key properties of 9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole?
9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole has a molecular weight of 925.15 g/mol, XLogP of 16.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3,6-dimethylcarbazol-9-yl)-2,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 146512116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).