9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole

C57H40N6 — CID 130355772

IUPAC9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole
SMILESc1ccc(-c2cc(-n3c4ccc(-c5ccc6c(c5)c5c(n6-c6ccccc6)CCCC5)cc4c4ccncc43)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C57H40N6/c1-3-13-37(14-4-1)49-35-56(60-57(59-49)38-23-27-42(28-24-38)62-50-20-10-7-17-43(50)44-18-8-11-21-51(44)62)63-54-30-26-40(34-48(54)46-31-32-58-36-55(46)63)39-25-29-53-47(33-39)45-19-9-12-22-52(45)61(53)41-15-5-2-6-16-41/h1-8,10-11,13-18,20-21,23-36H,9,12,19,22H2
InChIKeyVMUMQMRDFKDQSX-UHFFFAOYSA-N
MW808.99 g/mol
LogP13.89
Rot. Bonds6

About 9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole

9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole (PubChem CID 130355772) has the molecular formula C57H40N6 and a molecular weight of 808.99 g/mol. Its IUPAC name is 9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole
PubChem CID130355772
Molecular FormulaC57H40N6
Molecular Weight808.99 g/mol
Exact Mass808.33
IUPAC Name9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole
SMILESc1ccc(-c2cc(-n3c4ccc(-c5ccc6c(c5)c5c(n6-c6ccccc6)CCCC5)cc4c4ccncc43)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C57H40N6/c1-3-13-37(14-4-1)49-35-56(60-57(59-49)38-23-27-42(28-24-38)62-50-20-10-7-17-43(50)44-18-8-11-21-51(44)62)63-54-30-26-40(34-48(54)46-31-32-58-36-55(46)63)39-25-29-53-47(33-39)45-19-9-12-22-52(45)61(53)41-15-5-2-6-16-41/h1-8,10-11,13-18,20-21,23-36H,9,12,19,22H2
InChIKeyVMUMQMRDFKDQSX-UHFFFAOYSA-N
XLogP13.89
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.99
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[9-(4,6-diphenyl-2-pyridinyl)carbazol-3-yl]-9-phenylpyrido[3,4-b]indole
CID 90336618
3-[9-(2,6-diphenylpyrimidin-4-yl)-6-phenylcarbazol-3-yl]-6-phenyl-9-(9-phenylcarbazol-3-yl)carbazole
CID 88866627
2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511179
6-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylphenyl)pyrido[3,4-b]indole
CID 90336700
11-(4,6-diphenyl-2-pyridinyl)-5-phenyl-7,8,9,10-tetrahydroindolo[3,2-b]carbazole
CID 90055114
N,N-diphenyl-4-[3-[9-[4-(N-phenylanilino)phenyl]carbazol-3-yl]carbazol-9-yl]aniline;3-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole
CID 161375689
9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]carbazole;9-(2,6-diphenylpyrimidin-4-yl)-2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazole;2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158761095
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-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]pyrido[3,4-b]indole;9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 159798097
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
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 9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole?
The IUPAC name of 9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole (CID 130355772) is 9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole.
What is the SMILES notation for 9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole?
The canonical SMILES for 9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole is c1ccc(-c2cc(-n3c4ccc(-c5ccc6c(c5)c5c(n6-c6ccccc6)CCCC5)cc4c4ccncc43)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1.
What is the InChIKey of 9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole?
The InChIKey is VMUMQMRDFKDQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N6/c1-3-13-37(14-4-1)49-35-56(60-57(59-49)38-23-27-42(28-24-38)62-50-20-10-7-17-43(50)44-18-8-11-21-51(44)62)63-54-30-26-40(34-48(54)46-31-32-58-36-55(46)63)39-25-29-53-47(33-39)45-19-9-12-22-52(45)61(53)41-15-5-2-6-16-41/h1-8,10-11,13-18,20-21,23-36H,9,12,19,22H2.
What are the key properties of 9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole?
9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole has a molecular weight of 808.99 g/mol, XLogP of 13.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole is sourced from PubChem (CID 130355772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).