1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane

C80H132P2 — CID 90111453

IUPAC1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane
SMILESCCCCCCCC(P(c1ccc(CCCC)c(CCCC)c1CCCC)c1ccc(CCCC)c(CCCC)c1CCCC)P(c1ccc(CCCC)c(CCCC)c1CCCC)c1ccc(CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C80H132P2/c1-14-27-40-41-42-55-80(81(76-60-56-64(43-28-15-2)68(47-32-19-6)72(76)51-36-23-10)77-61-57-65(44-29-16-3)69(48-33-20-7)73(77)52-37-24-11)82(78-62-58-66(45-30-17-4)70(49-34-21-8)74(78)53-38-25-12)79-63-59-67(46-31-18-5)71(50-35-22-9)75(79)54-39-26-13/h56-63,80H,14-55H2,1-13H3
InChIKeyLCKQHZQRWOPZMX-UHFFFAOYSA-N
MW1155.88 g/mol
LogP24.05
Rot. Bonds48

About 1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane

1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane (PubChem CID 90111453) has the molecular formula C80H132P2 and a molecular weight of 1155.88 g/mol. Its IUPAC name is 1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane.

Molecular Properties

Compound Name1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane
PubChem CID90111453
Molecular FormulaC80H132P2
Molecular Weight1155.88 g/mol
Exact Mass1154.98
IUPAC Name1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane
SMILESCCCCCCCC(P(c1ccc(CCCC)c(CCCC)c1CCCC)c1ccc(CCCC)c(CCCC)c1CCCC)P(c1ccc(CCCC)c(CCCC)c1CCCC)c1ccc(CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C80H132P2/c1-14-27-40-41-42-55-80(81(76-60-56-64(43-28-15-2)68(47-32-19-6)72(76)51-36-23-10)77-61-57-65(44-29-16-3)69(48-33-20-7)73(77)52-37-24-11)82(78-62-58-66(45-30-17-4)70(49-34-21-8)74(78)53-38-25-12)79-63-59-67(46-31-18-5)71(50-35-22-9)75(79)54-39-26-13/h56-63,80H,14-55H2,1-13H3
InChIKeyLCKQHZQRWOPZMX-UHFFFAOYSA-N
XLogP24.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds48
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.88
LogP ≤ 524.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-bis(2-butylphenyl)phosphanyloctyl-bis(2-butylphenyl)phosphane
CID 90109751
1,2,3,4-tetrabutylbenzene
CID 11220391
1-bis(2,3,4-trimethylphenyl)phosphanyloctyl-bis(2,3,4-trimethylphenyl)phosphane
CID 90110960
1-bis(2-butylphenyl)phosphanylpentyl-bis(2-butylphenyl)phosphane
CID 90109957
butyl-ethyl-(2,3,4-tributylphenyl)phosphane
CID 90109710
1-bis(2,3-dimethylphenyl)phosphanylhexyl-bis(2,3-dimethylphenyl)phosphane
CID 90109151
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
(2,3-dihexyl-6-nonylphenyl)methanamine
CID 161402444
(2-methylphenyl)-propyl-(2,3,4-tributylphenyl)phosphane
CID 90108297
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964

Frequently Asked Questions

What is the IUPAC name of 1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane?
The IUPAC name of 1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane (CID 90111453) is 1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane.
What is the SMILES notation for 1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane?
The canonical SMILES for 1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane is CCCCCCCC(P(c1ccc(CCCC)c(CCCC)c1CCCC)c1ccc(CCCC)c(CCCC)c1CCCC)P(c1ccc(CCCC)c(CCCC)c1CCCC)c1ccc(CCCC)c(CCCC)c1CCCC.
What is the InChIKey of 1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane?
The InChIKey is LCKQHZQRWOPZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H132P2/c1-14-27-40-41-42-55-80(81(76-60-56-64(43-28-15-2)68(47-32-19-6)72(76)51-36-23-10)77-61-57-65(44-29-16-3)69(48-33-20-7)73(77)52-37-24-11)82(78-62-58-66(45-30-17-4)70(49-34-21-8)74(78)53-38-25-12)79-63-59-67(46-31-18-5)71(50-35-22-9)75(79)54-39-26-13/h56-63,80H,14-55H2,1-13H3.
What are the key properties of 1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane?
1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane has a molecular weight of 1155.88 g/mol, XLogP of 24.05, 48 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(2,3,4-tributylphenyl)phosphanyloctyl-bis(2,3,4-tributylphenyl)phosphane is sourced from PubChem (CID 90111453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).