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

C58H39N3 — CID 58943231

IUPAC9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1
InChIInChI=1S/C58H39N3/c1-4-14-40(15-5-1)41-24-28-44(29-25-41)48-36-49(38-50(37-48)55-39-54(46-16-6-2-7-17-46)59-58(60-55)47-18-8-3-9-19-47)45-30-26-42(27-31-45)43-32-34-51(35-33-43)61-56-22-12-10-20-52(56)53-21-11-13-23-57(53)61/h1-39H
InChIKeyJTKUZJKEMQMSQG-UHFFFAOYSA-N
MW777.97 g/mol
LogP15.24
Rot. Bonds8

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

9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole (PubChem CID 58943231) has the molecular formula C58H39N3 and a molecular weight of 777.97 g/mol. Its IUPAC name is 9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
PubChem CID58943231
Molecular FormulaC58H39N3
Molecular Weight777.97 g/mol
Exact Mass777.31
IUPAC Name9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1
InChIInChI=1S/C58H39N3/c1-4-14-40(15-5-1)41-24-28-44(29-25-41)48-36-49(38-50(37-48)55-39-54(46-16-6-2-7-17-46)59-58(60-55)47-18-8-3-9-19-47)45-30-26-42(27-31-45)43-32-34-51(35-33-43)61-56-22-12-10-20-52(56)53-21-11-13-23-57(53)61/h1-39H
InChIKeyJTKUZJKEMQMSQG-UHFFFAOYSA-N
XLogP15.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.97
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]carbazole
CID 59431404
9-[4-[4-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]phenyl]carbazole;9-[4-[4-[6-[4-(4-carbazol-9-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole;9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158785186
9-[3-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 167223796
9-[3-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]phenyl]-5-phenylphenyl]carbazole
CID 58943730
9-[3-carbazol-9-yl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 165000137
3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 58527032
9-[3-carbazol-9-yl-5-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole;9-[4-[3-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]carbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole;9-[4-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 161004929
9-[4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 163590019
9-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole
CID 130359579
9-[4-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-5-phenylphenyl]phenyl]carbazole
CID 58943692
2-[9-(3,5-diphenylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 71286955
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole?
The IUPAC name of 9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole (CID 58943231) is 9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole?
The canonical SMILES for 9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1.
What is the InChIKey of 9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole?
The InChIKey is JTKUZJKEMQMSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N3/c1-4-14-40(15-5-1)41-24-28-44(29-25-41)48-36-49(38-50(37-48)55-39-54(46-16-6-2-7-17-46)59-58(60-55)47-18-8-3-9-19-47)45-30-26-42(27-31-45)43-32-34-51(35-33-43)61-56-22-12-10-20-52(56)53-21-11-13-23-57(53)61/h1-39H.
What are the key properties of 9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole?
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole has a molecular weight of 777.97 g/mol, XLogP of 15.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole is sourced from PubChem (CID 58943231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).