1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene

C66H111OP — CID 101073321

IUPAC1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
SMILESCCCCCCCCCCCCCCCCc1ccc(P(=O)(c2ccc(CCCCCCCCCCCCCCCC)cc2)c2ccc(CCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C66H111OP/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-61-49-55-64(56-50-61)68(67,65-57-51-62(52-58-65)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-59-53-63(54-60-66)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-60H,4-48H2,1-3H3
InChIKeyZNJFMTALMZIKSI-UHFFFAOYSA-N
MW951.59 g/mol
LogP21.40
Rot. Bonds48

About 1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene

1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene (PubChem CID 101073321) has the molecular formula C66H111OP and a molecular weight of 951.59 g/mol. Its IUPAC name is 1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene.

Molecular Properties

Compound Name1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
PubChem CID101073321
Molecular FormulaC66H111OP
Molecular Weight951.59 g/mol
Exact Mass950.84
IUPAC Name1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
SMILESCCCCCCCCCCCCCCCCc1ccc(P(=O)(c2ccc(CCCCCCCCCCCCCCCC)cc2)c2ccc(CCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C66H111OP/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-61-49-55-64(56-50-61)68(67,65-57-51-62(52-58-65)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-59-53-63(54-60-66)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-60H,4-48H2,1-3H3
InChIKeyZNJFMTALMZIKSI-UHFFFAOYSA-N
XLogP21.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds48
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.59
LogP ≤ 521.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-diphenylphosphoryl-4-octylbenzene
CID 154968938
(4-pentadecylphenyl)phosphonic acid
CID 68995736
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-butyl-4-nonylbenzene
CID 59545302
tris(4-nonylphenol);phosphoric acid
CID 71361187
1-ethyl-4-octacosylbenzene
CID 175218304
tris(4-hexadecylphenyl) phosphate
CID 139663142
nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid
CID 157108010
1-methyl-4-octylbenzene
CID 11052746
2-(4-dodecylphenyl)acetaldehyde
CID 175020639
1-pentadecyl-4-phenylbenzene
CID 57166115
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347

Frequently Asked Questions

What is the IUPAC name of 1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene?
The IUPAC name of 1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene (CID 101073321) is 1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene.
What is the SMILES notation for 1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene?
The canonical SMILES for 1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene is CCCCCCCCCCCCCCCCc1ccc(P(=O)(c2ccc(CCCCCCCCCCCCCCCC)cc2)c2ccc(CCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene?
The InChIKey is ZNJFMTALMZIKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H111OP/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-61-49-55-64(56-50-61)68(67,65-57-51-62(52-58-65)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-59-53-63(54-60-66)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-60H,4-48H2,1-3H3.
What are the key properties of 1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene?
1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene has a molecular weight of 951.59 g/mol, XLogP of 21.40, 48 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene is sourced from PubChem (CID 101073321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).