1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane

C46H49P3 — CID 90109790

IUPAC1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane
SMILESCCCC(P(c1ccccc1C)c1ccccc1C)(P(c1ccccc1C)c1ccccc1C)P(c1ccccc1C)c1ccccc1C
InChIInChI=1S/C46H49P3/c1-8-33-46(47(40-27-15-9-21-34(40)2)41-28-16-10-22-35(41)3,48(42-29-17-11-23-36(42)4)43-30-18-12-24-37(43)5)49(44-31-19-13-25-38(44)6)45-32-20-14-26-39(45)7/h9-32H,8,33H2,1-7H3
InChIKeyBKJHVGXSSQWLSF-UHFFFAOYSA-N
MW694.82 g/mol
LogP10.69
Rot. Bonds11

About 1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane

1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane (PubChem CID 90109790) has the molecular formula C46H49P3 and a molecular weight of 694.82 g/mol. Its IUPAC name is 1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane.

Molecular Properties

Compound Name1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane
PubChem CID90109790
Molecular FormulaC46H49P3
Molecular Weight694.82 g/mol
Exact Mass694.30
IUPAC Name1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane
SMILESCCCC(P(c1ccccc1C)c1ccccc1C)(P(c1ccccc1C)c1ccccc1C)P(c1ccccc1C)c1ccccc1C
InChIInChI=1S/C46H49P3/c1-8-33-46(47(40-27-15-9-21-34(40)2)41-28-16-10-22-35(41)3,48(42-29-17-11-23-36(42)4)43-30-18-12-24-37(43)5)49(44-31-19-13-25-38(44)6)45-32-20-14-26-39(45)7/h9-32H,8,33H2,1-7H3
InChIKeyBKJHVGXSSQWLSF-UHFFFAOYSA-N
XLogP10.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.82
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Fenbutatin oxide
CID 16683004
Benzyltriphenylphosphonium chloride
CID 70671
Tetrakis(triphenylphosphine)palladium
CID 11979704
Phosphine, tris(4-methylphenyl)-
CID 13956
Stryker's reagent
CID 11982471
Benzene, 1,1',1'',1'''-(1,3-butadiene-1,4-diylidene)tetrakis-
CID 74060
(2-Methylbenzyl)triphenylphosphonium bromide
CID 197738
(p-Phenylenebis(methylene))bis(triphenylphosphonium) dichloride
CID 168940
Tri-o-tolylphosphine
CID 80271
Phosphonium, ((4-methylphenyl)methyl)triphenyl-, chloride (1:1)
CID 150925
Phosphonium, ((4-methylphenyl)methyl)triphenyl-, bromide (1:1)
CID 11797662
Tetraphenylethylene
CID 69437

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane?
The IUPAC name of 1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane (CID 90109790) is 1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane.
What is the SMILES notation for 1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane?
The canonical SMILES for 1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane is CCCC(P(c1ccccc1C)c1ccccc1C)(P(c1ccccc1C)c1ccccc1C)P(c1ccccc1C)c1ccccc1C.
What is the InChIKey of 1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane?
The InChIKey is BKJHVGXSSQWLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49P3/c1-8-33-46(47(40-27-15-9-21-34(40)2)41-28-16-10-22-35(41)3,48(42-29-17-11-23-36(42)4)43-30-18-12-24-37(43)5)49(44-31-19-13-25-38(44)6)45-32-20-14-26-39(45)7/h9-32H,8,33H2,1-7H3.
What are the key properties of 1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane?
1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane has a molecular weight of 694.82 g/mol, XLogP of 10.69, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane is sourced from PubChem (CID 90109790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).