12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide

C58H38N3OP — CID 121310859

IUPAC12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6ccccc6)cc5)n4)cc3)c21
InChIInChI=1S/C58H38N3OP/c62-63(47-18-8-3-9-19-47)54-23-13-11-21-50(54)56-55(63)37-36-49-48-20-10-12-22-53(48)61(57(49)56)46-34-32-45(33-35-46)58-59-51(43-28-24-41(25-29-43)39-14-4-1-5-15-39)38-52(60-58)44-30-26-42(27-31-44)40-16-6-2-7-17-40/h1-38H
InChIKeyJAYUGGQUNKNDIN-UHFFFAOYSA-N
MW823.94 g/mol
LogP13.53
Rot. Bonds7

About 12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide

12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide (PubChem CID 121310859) has the molecular formula C58H38N3OP and a molecular weight of 823.94 g/mol. Its IUPAC name is 12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide.

Molecular Properties

Compound Name12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide
PubChem CID121310859
Molecular FormulaC58H38N3OP
Molecular Weight823.94 g/mol
Exact Mass823.28
IUPAC Name12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6ccccc6)cc5)n4)cc3)c21
InChIInChI=1S/C58H38N3OP/c62-63(47-18-8-3-9-19-47)54-23-13-11-21-50(54)56-55(63)37-36-49-48-20-10-12-22-53(48)61(57(49)56)46-34-32-45(33-35-46)58-59-51(43-28-24-41(25-29-43)39-14-4-1-5-15-39)38-52(60-58)44-30-26-42(27-31-44)40-16-6-2-7-17-40/h1-38H
InChIKeyJAYUGGQUNKNDIN-UHFFFAOYSA-N
XLogP13.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.94
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-12-[4-(9-phenylcarbazol-3-yl)phenyl]phosphindolo[3,2-a]carbazole 5-oxide
CID 121310884
(5S)-12-(4-dibenzofuran-3-ylphenyl)-5-phenylphosphindolo[3,2-a]carbazole 5-oxide
CID 134444525
12-phenyl-11-[4-[6-phenyl-4-(4-phenylphenyl)-2-pyridinyl]phenyl]phosphindolo[2,3-a]carbazole 12-oxide
CID 121310471
12-(9,9-dimethyl-6-phenylfluoren-3-yl)-5-phenylphosphindolo[3,2-a]carbazole 5-oxide
CID 121310803
5-phenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]phosphindolo[3,2-a]carbazole 5-oxide
CID 121310791
5-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-11-phenylphosphindolo[3,2-b]carbazole 11-oxide
CID 121310284
11-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-12-phenylphosphindolo[2,3-a]carbazole 12-oxide;11-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-12-phenylphosphindolo[2,3-a]carbazole 12-oxide;N-[4-[4-(12-oxo-12-phenylphosphindolo[2,3-a]carbazol-11-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 159948216
5-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-11-phenylphosphindolo[3,2-b]carbazole 11-oxide
CID 121310206
14-phenyl-3-(3-phenylphenyl)-3-aza-14λ5-phosphahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene 14-oxide
CID 121310905
12-(3-phenylphenyl)-11-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385286
12-(2,6-diphenylpyrimidin-4-yl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 121385306
5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 159556632

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide?
The IUPAC name of 12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide (CID 121310859) is 12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide.
What is the SMILES notation for 12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide?
The canonical SMILES for 12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide is O=P1(c2ccccc2)c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6ccccc6)cc5)n4)cc3)c21.
What is the InChIKey of 12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide?
The InChIKey is JAYUGGQUNKNDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N3OP/c62-63(47-18-8-3-9-19-47)54-23-13-11-21-50(54)56-55(63)37-36-49-48-20-10-12-22-53(48)61(57(49)56)46-34-32-45(33-35-46)58-59-51(43-28-24-41(25-29-43)39-14-4-1-5-15-39)38-52(60-58)44-30-26-42(27-31-44)40-16-6-2-7-17-40/h1-38H.
What are the key properties of 12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide?
12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide has a molecular weight of 823.94 g/mol, XLogP of 13.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide is sourced from PubChem (CID 121310859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).