1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

C66H58N3OP — CID 89066390

IUPAC1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESO=P1(n2c3c(c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)ccc42)CC(c2cc(C4=CCCC=C4)cc(C4C=CCCC4)c2)CC3)N(C2=CC=CCC2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C66H58N3OP/c70-71(67(59-29-15-5-16-30-59)65-33-19-20-34-66(65)68(71)60-31-17-6-18-32-60)69-63-37-35-51(57-41-53(47-21-7-1-8-22-47)39-54(42-57)48-23-9-2-10-24-48)45-61(63)62-46-52(36-38-64(62)69)58-43-55(49-25-11-3-12-26-49)40-56(44-58)50-27-13-4-14-28-50/h1-2,5-11,13,15-17,19-27,29-31,33-35,37,39-45,50,52H,3-4,12,14,18,28,32,36,38,46H2
InChIKeyWONITCHKFPJBNZ-UHFFFAOYSA-N
MW940.18 g/mol
LogP18.32
Rot. Bonds9

About 1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 89066390) has the molecular formula C66H58N3OP and a molecular weight of 940.18 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
PubChem CID89066390
Molecular FormulaC66H58N3OP
Molecular Weight940.18 g/mol
Exact Mass939.43
IUPAC Name1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESO=P1(n2c3c(c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)ccc42)CC(c2cc(C4=CCCC=C4)cc(C4C=CCCC4)c2)CC3)N(C2=CC=CCC2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C66H58N3OP/c70-71(67(59-29-15-5-16-30-59)65-33-19-20-34-66(65)68(71)60-31-17-6-18-32-60)69-63-37-35-51(57-41-53(47-21-7-1-8-22-47)39-54(42-57)48-23-9-2-10-24-48)45-61(63)62-46-52(36-38-64(62)69)58-43-55(49-25-11-3-12-26-49)40-56(44-58)50-27-13-4-14-28-50/h1-2,5-11,13,15-17,19-27,29-31,33-35,37,39-45,50,52H,3-4,12,14,18,28,32,36,38,46H2
InChIKeyWONITCHKFPJBNZ-UHFFFAOYSA-N
XLogP18.32
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.18
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 89066390) is 1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is O=P1(n2c3c(c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)ccc42)CC(c2cc(C4=CCCC=C4)cc(C4C=CCCC4)c2)CC3)N(C2=CC=CCC2)c2ccccc2N1c1ccccc1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The InChIKey is WONITCHKFPJBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H58N3OP/c70-71(67(59-29-15-5-16-30-59)65-33-19-20-34-66(65)68(71)60-31-17-6-18-32-60)69-63-37-35-51(57-41-53(47-21-7-1-8-22-47)39-54(42-57)48-23-9-2-10-24-48)45-61(63)62-46-52(36-38-64(62)69)58-43-55(49-25-11-3-12-26-49)40-56(44-58)50-27-13-4-14-28-50/h1-2,5-11,13,15-17,19-27,29-31,33-35,37,39-45,50,52H,3-4,12,14,18,28,32,36,38,46H2.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 940.18 g/mol, XLogP of 18.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-2-[3-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 89066390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).