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

C49H35N5 — CID 174181953

IUPAC9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1cc(C)c(C)cc1-c1cc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)n1
InChIInChI=1S/C49H35N5/c1-30-24-25-46-38(26-30)37-18-8-9-19-41(37)52(46)47-28-32(3)31(2)27-39(47)40-29-48(53-42-20-10-4-14-33(42)34-15-5-11-21-43(34)53)51-49(50-40)54-44-22-12-6-16-35(44)36-17-7-13-23-45(36)54/h4-29H,1-3H3
InChIKeyLLJULCYFPRYVHY-UHFFFAOYSA-N
MW693.85 g/mol
LogP12.36
Rot. Bonds4

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

9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole (PubChem CID 174181953) has the molecular formula C49H35N5 and a molecular weight of 693.85 g/mol. Its IUPAC name is 9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole.

Molecular Properties

Compound Name9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole
PubChem CID174181953
Molecular FormulaC49H35N5
Molecular Weight693.85 g/mol
Exact Mass693.29
IUPAC Name9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1cc(C)c(C)cc1-c1cc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)n1
InChIInChI=1S/C49H35N5/c1-30-24-25-46-38(26-30)37-18-8-9-19-41(37)52(46)47-28-32(3)31(2)27-39(47)40-29-48(53-42-20-10-4-14-33(42)34-15-5-11-21-43(34)53)51-49(50-40)54-44-22-12-6-16-35(44)36-17-7-13-23-45(36)54/h4-29H,1-3H3
InChIKeyLLJULCYFPRYVHY-UHFFFAOYSA-N
XLogP12.36
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4,6-bis(3-methylcarbazol-9-yl)-1,3,5-triazin-2-yl]-3-methylcarbazole
CID 155367112
[3-[2,6-bis(3-methylcarbazol-9-yl)pyrimidin-4-yl]-5-methylphenyl]-triphenylsilane
CID 174181949
9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-3,4,5,6-tetradeuteriophenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171578640
9-[4-[2,6-bis[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]naphthalen-1-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126630673
9-[2-(4,6-diphenylpyrimidin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole
CID 174181980
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,5-dimethylphenyl]-3-(3-methylcarbazol-9-yl)carbazole
CID 174181977
3-methyl-9-[2-(3-methylcarbazol-9-yl)phenyl]carbazole
CID 58771355
9-(2-carbazol-9-yl-6-methylpyrimidin-4-yl)carbazole;9-(6-carbazol-9-ylpyrimidin-4-yl)-2-methylcarbazole;9-(6-carbazol-9-ylpyrimidin-4-yl)-3-methylcarbazole;9-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-2-methylcarbazole;9-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-3-methylcarbazole
CID 159012296
3,6-dimethyl-9-[2-[2-(3-methylcarbazol-9-yl)phenyl]phenyl]carbazole
CID 170060425
9-[4-carbazol-9-yl-6-(3-carbazol-9-yldibenzothiophen-4-yl)pyrimidin-2-yl]carbazole;9-[6-carbazol-9-yl-2-(3-carbazol-9-yldibenzothiophen-4-yl)pyrimidin-4-yl]carbazole;9-[4-carbazol-9-yl-6-(3-carbazol-9-yldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazole;9-[2-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]phenyl]-3-methylcarbazole
CID 161248087
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3-methylcarbazole
CID 170201849
3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(2-phenylphenyl)pyrimidin-2-yl]carbazole
CID 134236891

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole?
The IUPAC name of 9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole (CID 174181953) is 9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole.
What is the SMILES notation for 9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole?
The canonical SMILES for 9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole is Cc1ccc2c(c1)c1ccccc1n2-c1cc(C)c(C)cc1-c1cc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)n1.
What is the InChIKey of 9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole?
The InChIKey is LLJULCYFPRYVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N5/c1-30-24-25-46-38(26-30)37-18-8-9-19-41(37)52(46)47-28-32(3)31(2)27-39(47)40-29-48(53-42-20-10-4-14-33(42)34-15-5-11-21-43(34)53)51-49(50-40)54-44-22-12-6-16-35(44)36-17-7-13-23-45(36)54/h4-29H,1-3H3.
What are the key properties of 9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole?
9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole has a molecular weight of 693.85 g/mol, XLogP of 12.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]-4,5-dimethylphenyl]-3-methylcarbazole is sourced from PubChem (CID 174181953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).