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

C58H38N4 — CID 134598259

IUPAC2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
SMILESc1ccc(-c2cc(-c3ccc(-c4cc5c(cc4-c4ccc6c(c4)c4ccccc4n6-c4ccccc4)c4ccccc4n5-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H38N4/c1-5-17-40(18-6-1)52-38-53(60-58(59-52)42-19-7-2-8-20-42)41-31-29-39(30-32-41)49-37-57-51(47-26-14-16-28-55(47)62(57)45-23-11-4-12-24-45)36-48(49)43-33-34-56-50(35-43)46-25-13-15-27-54(46)61(56)44-21-9-3-10-22-44/h1-38H
InChIKeyKKXPLBZGDGGMED-UHFFFAOYSA-N
MW790.97 g/mol
LogP15.01
Rot. Bonds7

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

2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 134598259) has the molecular formula C58H38N4 and a molecular weight of 790.97 g/mol. Its IUPAC name is 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
PubChem CID134598259
Molecular FormulaC58H38N4
Molecular Weight790.97 g/mol
Exact Mass790.31
IUPAC Name2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
SMILESc1ccc(-c2cc(-c3ccc(-c4cc5c(cc4-c4ccc6c(c4)c4ccccc4n6-c4ccccc4)c4ccccc4n5-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H38N4/c1-5-17-40(18-6-1)52-38-53(60-58(59-52)42-19-7-2-8-20-42)41-31-29-39(30-32-41)49-37-57-51(47-26-14-16-28-55(47)62(57)45-23-11-4-12-24-45)36-48(49)43-33-34-56-50(35-43)46-25-13-15-27-54(46)61(56)44-21-9-3-10-22-44/h1-38H
InChIKeyKKXPLBZGDGGMED-UHFFFAOYSA-N
XLogP15.01
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,6-diphenylpyrimidin-2-yl)-9-phenyl-2-(9-phenylcarbazol-3-yl)carbazole
CID 90348761
3,9-diphenyl-2-(9-phenylcarbazol-3-yl)carbazole
CID 90321526
3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 58527032
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
9-phenyl-3-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]carbazole
CID 167237307
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 158761140
9-(4,6-diphenylpyrimidin-2-yl)-2-phenyl-3-(9-phenylcarbazol-3-yl)carbazole;9-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-4-(9-phenylcarbazol-3-yl)carbazole;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-2-(9-phenylcarbazol-3-yl)carbazole;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 159200284
2-[9-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 160933001
3-[2-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 139533350
3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 118528300

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?
The IUPAC name of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole (CID 134598259) is 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole.
What is the SMILES notation for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?
The canonical SMILES for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole is c1ccc(-c2cc(-c3ccc(-c4cc5c(cc4-c4ccc6c(c4)c4ccccc4n6-c4ccccc4)c4ccccc4n5-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?
The InChIKey is KKXPLBZGDGGMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4/c1-5-17-40(18-6-1)52-38-53(60-58(59-52)42-19-7-2-8-20-42)41-31-29-39(30-32-41)49-37-57-51(47-26-14-16-28-55(47)62(57)45-23-11-4-12-24-45)36-48(49)43-33-34-56-50(35-43)46-25-13-15-27-54(46)61(56)44-21-9-3-10-22-44/h1-38H.
What are the key properties of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 790.97 g/mol, XLogP of 15.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 134598259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).