1,3-bis(4-diphenylphosphorylphenyl)benzene

C42H32O2P2 — CID 102485161

IUPAC1,3-bis(4-diphenylphosphorylphenyl)benzene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C42H32O2P2/c43-45(37-16-5-1-6-17-37,38-18-7-2-8-19-38)41-28-24-33(25-29-41)35-14-13-15-36(32-35)34-26-30-42(31-27-34)46(44,39-20-9-3-10-21-39)40-22-11-4-12-23-40/h1-32H
InChIKeyAAMAKFLIFWVBSW-UHFFFAOYSA-N
MW630.66 g/mol
LogP8.30
Rot. Bonds8

About 1,3-bis(4-diphenylphosphorylphenyl)benzene

1,3-bis(4-diphenylphosphorylphenyl)benzene (PubChem CID 102485161) has the molecular formula C42H32O2P2 and a molecular weight of 630.66 g/mol. Its IUPAC name is 1,3-bis(4-diphenylphosphorylphenyl)benzene.

Molecular Properties

Compound Name1,3-bis(4-diphenylphosphorylphenyl)benzene
PubChem CID102485161
Molecular FormulaC42H32O2P2
Molecular Weight630.66 g/mol
Exact Mass630.19
IUPAC Name1,3-bis(4-diphenylphosphorylphenyl)benzene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c2)cc1
InChIInChI=1S/C42H32O2P2/c43-45(37-16-5-1-6-17-37,38-18-7-2-8-19-38)41-28-24-33(25-29-41)35-14-13-15-36(32-35)34-26-30-42(31-27-34)46(44,39-20-9-3-10-21-39)40-22-11-4-12-23-40/h1-32H
InChIKeyAAMAKFLIFWVBSW-UHFFFAOYSA-N
XLogP8.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.66
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene
CID 88865103
2,6-bis(diphenylphosphoryl)-4-(3-phenylphenyl)pyridine
CID 88535795
2-[3-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-[3-(4-diphenylphosphorylphenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159382370
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236
9-[3-(4-diphenylphosphorylphenyl)-5-phenylphenyl]anthracene;9-[4-[3-(3-diphenylphosphorylphenyl)phenyl]phenyl]anthracene
CID 164967366
2-[4-[6-(4-diphenylphosphorylphenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140901948
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
9-phenyl-10-[4-[phenyl-(4-phenylphenyl)phosphoryl]phenyl]anthracene
CID 166031061
2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901969
1,3-bis(3,5-diphenylphenyl)-5-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]benzene
CID 166563615
1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-diphenylphosphorylphenyl)benzene?
The IUPAC name of 1,3-bis(4-diphenylphosphorylphenyl)benzene (CID 102485161) is 1,3-bis(4-diphenylphosphorylphenyl)benzene.
What is the SMILES notation for 1,3-bis(4-diphenylphosphorylphenyl)benzene?
The canonical SMILES for 1,3-bis(4-diphenylphosphorylphenyl)benzene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c2)cc1.
What is the InChIKey of 1,3-bis(4-diphenylphosphorylphenyl)benzene?
The InChIKey is AAMAKFLIFWVBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32O2P2/c43-45(37-16-5-1-6-17-37,38-18-7-2-8-19-38)41-28-24-33(25-29-41)35-14-13-15-36(32-35)34-26-30-42(31-27-34)46(44,39-20-9-3-10-21-39)40-22-11-4-12-23-40/h1-32H.
What are the key properties of 1,3-bis(4-diphenylphosphorylphenyl)benzene?
1,3-bis(4-diphenylphosphorylphenyl)benzene has a molecular weight of 630.66 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-diphenylphosphorylphenyl)benzene is sourced from PubChem (CID 102485161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).