1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene

C61H49O3P3 — CID 144803254

IUPAC1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene
SMILESCC1C=CC(P(=O)(c2ccccc2)c2ccc(-c3cc(-c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4)cc(-c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4)c3)cc2)=CC1
InChIInChI=1S/C61H49O3P3/c1-46-27-35-58(36-28-46)67(64,57-25-15-6-16-26-57)61-41-33-49(34-42-61)52-44-50(47-29-37-59(38-30-47)65(62,53-17-7-2-8-18-53)54-19-9-3-10-20-54)43-51(45-52)48-31-39-60(40-32-48)66(63,55-21-11-4-12-22-55)56-23-13-5-14-24-56/h2-27,29-46H,28H2,1H3
InChIKeyVUCWYUFMDVBKFF-UHFFFAOYSA-N
MW922.98 g/mol
LogP12.76
Rot. Bonds12

About 1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene

1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene (PubChem CID 144803254) has the molecular formula C61H49O3P3 and a molecular weight of 922.98 g/mol. Its IUPAC name is 1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene.

Molecular Properties

Compound Name1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene
PubChem CID144803254
Molecular FormulaC61H49O3P3
Molecular Weight922.98 g/mol
Exact Mass922.29
IUPAC Name1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene
SMILESCC1C=CC(P(=O)(c2ccccc2)c2ccc(-c3cc(-c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4)cc(-c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4)c3)cc2)=CC1
InChIInChI=1S/C61H49O3P3/c1-46-27-35-58(36-28-46)67(64,57-25-15-6-16-26-57)61-41-33-49(34-42-61)52-44-50(47-29-37-59(38-30-47)65(62,53-17-7-2-8-18-53)54-19-9-3-10-20-54)43-51(45-52)48-31-39-60(40-32-48)66(63,55-21-11-4-12-22-55)56-23-13-5-14-24-56/h2-27,29-46H,28H2,1H3
InChIKeyVUCWYUFMDVBKFF-UHFFFAOYSA-N
XLogP12.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.98
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis(4-diphenylphosphorylphenyl)benzene
CID 102485161
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
3-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-dicarboxamide
CID 123458711
4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine
CID 154098581
diphenylphosphorylbenzene;terbium
CID 86595283
1-[methyl-(4-phenylphenyl)phosphoryl]-4-phenylbenzene
CID 14298647
2-[[4-(4-dinaphthalen-2-ylphosphorylphenyl)phenyl]-naphthalen-2-ylphosphoryl]naphthalene
CID 58982866
3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole
CID 145178902
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(4-methylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 144854487
1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene
CID 88865103
N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine
CID 134321142
9-(6-diphenylphosphorylnaphthalen-2-yl)-2-methyl-10-(2-methyl-4-phenylphenyl)-1,2-dihydroanthracene
CID 154932307

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene?
The IUPAC name of 1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene (CID 144803254) is 1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene.
What is the SMILES notation for 1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene?
The canonical SMILES for 1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene is CC1C=CC(P(=O)(c2ccccc2)c2ccc(-c3cc(-c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4)cc(-c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4)c3)cc2)=CC1.
What is the InChIKey of 1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene?
The InChIKey is VUCWYUFMDVBKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49O3P3/c1-46-27-35-58(36-28-46)67(64,57-25-15-6-16-26-57)61-41-33-49(34-42-61)52-44-50(47-29-37-59(38-30-47)65(62,53-17-7-2-8-18-53)54-19-9-3-10-20-54)43-51(45-52)48-31-39-60(40-32-48)66(63,55-21-11-4-12-22-55)56-23-13-5-14-24-56/h2-27,29-46H,28H2,1H3.
What are the key properties of 1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene?
1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene has a molecular weight of 922.98 g/mol, XLogP of 12.76, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene is sourced from PubChem (CID 144803254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).