5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

C52H38N5OP — CID 155236787

IUPAC5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESO=P1(c2ccccc2)N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)cc(C4C=CC=CC4)n3)cc2N1c1ccccc1
InChIInChI=1S/C52H38N5OP/c58-59(43-26-14-5-15-27-43)56(41-22-10-3-11-23-41)50-33-31-40(35-51(50)57(59)42-24-12-4-13-25-42)39-30-32-49-45(34-39)44-28-16-17-29-48(44)55(49)52-53-46(37-18-6-1-7-19-37)36-47(54-52)38-20-8-2-9-21-38/h1-20,22-36,38H,21H2
InChIKeyFVUTZAXIEWQNJV-UHFFFAOYSA-N
MW779.88 g/mol
LogP13.32
Rot. Bonds7

About 5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 155236787) has the molecular formula C52H38N5OP and a molecular weight of 779.88 g/mol. Its IUPAC name is 5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

Compound Name5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
PubChem CID155236787
Molecular FormulaC52H38N5OP
Molecular Weight779.88 g/mol
Exact Mass779.28
IUPAC Name5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESO=P1(c2ccccc2)N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)cc(C4C=CC=CC4)n3)cc2N1c1ccccc1
InChIInChI=1S/C52H38N5OP/c58-59(43-26-14-5-15-27-43)56(41-22-10-3-11-23-41)50-33-31-40(35-51(50)57(59)42-24-12-4-13-25-42)39-30-32-49-45(34-39)44-28-16-17-29-48(44)55(49)52-53-46(37-18-6-1-7-19-37)36-47(54-52)38-20-8-2-9-21-38/h1-20,22-36,38H,21H2
InChIKeyFVUTZAXIEWQNJV-UHFFFAOYSA-N
XLogP13.32
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.88
LogP ≤ 513.32
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

11-(3-carbazol-9-ylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 134240128
5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 134438469
1,3-diphenyl-2,5-bis(9-phenylcarbazol-3-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 134535949
5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]carbazol-10-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 134535931
3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 123883456
5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 134535919
11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 130184056
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 88529559
3-[9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 165155084
3-[9-(2,5-diphenylphenyl)carbazol-3-yl]-9-[4-[3-[3-[9-(2,5-diphenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]carbazole
CID 134237041
3-[4-[9-(3-cyclohexa-2,4-dien-1-ylphenyl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 145055677
3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 90182891

Frequently Asked Questions

What is the IUPAC name of 5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The IUPAC name of 5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 155236787) is 5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.
What is the SMILES notation for 5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The canonical SMILES for 5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is O=P1(c2ccccc2)N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)cc(C4C=CC=CC4)n3)cc2N1c1ccccc1.
What is the InChIKey of 5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The InChIKey is FVUTZAXIEWQNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N5OP/c58-59(43-26-14-5-15-27-43)56(41-22-10-3-11-23-41)50-33-31-40(35-51(50)57(59)42-24-12-4-13-25-42)39-30-32-49-45(34-39)44-28-16-17-29-48(44)55(49)52-53-46(37-18-6-1-7-19-37)36-47(54-52)38-20-8-2-9-21-38/h1-20,22-36,38H,21H2.
What are the key properties of 5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 779.88 g/mol, XLogP of 13.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)carbazol-3-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 155236787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).