tris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide

C39H68Br2P2 — CID 57341643

IUPACtris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide
SMILESCC(C)C[P+](Cc1ccc(Cc2ccc(C[P+](CC(C)C)(CC(C)C)CC(C)C)cc2)cc1)(CC(C)C)CC(C)C.[Br-].[Br-]
InChIInChI=1S/C39H68P2.2BrH/c1-30(2)22-40(23-31(3)4,24-32(5)6)28-38-17-13-36(14-18-38)21-37-15-19-39(20-16-37)29-41(25-33(7)8,26-34(9)10)27-35(11)12;;/h13-20,30-35H,21-29H2,1-12H3;2*1H/q+2;;/p-2
InChIKeyKRFMSLHERLEVLW-UHFFFAOYSA-L
MW758.73 g/mol
LogP6.26
Rot. Bonds18

About tris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide

tris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide (PubChem CID 57341643) has the molecular formula C39H68Br2P2 and a molecular weight of 758.73 g/mol. Its IUPAC name is tris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide.

Molecular Properties

Compound Nametris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide
PubChem CID57341643
Molecular FormulaC39H68Br2P2
Molecular Weight758.73 g/mol
Exact Mass756.32
IUPAC Nametris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide
SMILESCC(C)C[P+](Cc1ccc(Cc2ccc(C[P+](CC(C)C)(CC(C)C)CC(C)C)cc2)cc1)(CC(C)C)CC(C)C.[Br-].[Br-]
InChIInChI=1S/C39H68P2.2BrH/c1-30(2)22-40(23-31(3)4,24-32(5)6)28-38-17-13-36(14-18-38)21-37-15-19-39(20-16-37)29-41(25-33(7)8,26-34(9)10)27-35(11)12;;/h13-20,30-35H,21-29H2,1-12H3;2*1H/q+2;;/p-2
InChIKeyKRFMSLHERLEVLW-UHFFFAOYSA-L
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.73
LogP ≤ 56.26
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

1,2-Di-p-tolylethane
CID 10854
Benzene, (1-methylpropyl)(phenylmethyl)-
CID 522027
1-(trans-4-Pentylcyclohexyl)-4-propylbenzene
CID 576134
1,1-Di-p-tolylethane
CID 68260
1,1-Di(p-tolyl)ethylene
CID 137765
1,1'-Biphenyl, 4-ethyl-4'-(4-pentylcyclohexyl)-
CID 630553
(1,4-Phenylenebis(methylene))bis(triphenylphosphonium) dibromide
CID 2723797
4,4'-Diisopropylbiphenyl
CID 519615
2-Dicyclohexylphosphino-2',4',6'-triisoprophylbiphenyl
CID 11155794
Di-tert-butyl(2',4',6'-tris(propan-2-yl)-(1,1'-biphenyl)-2-yl)phosphane
CID 11618717
Benzene, 1-(1-methylethyl)-4-(1-phenylethyl)-
CID 18506590
(1-Methylpropyl)(1-phenylethyl)benzene
CID 57161740

Frequently Asked Questions

What is the IUPAC name of tris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide?
The IUPAC name of tris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide (CID 57341643) is tris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide.
What is the SMILES notation for tris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide?
The canonical SMILES for tris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide is CC(C)C[P+](Cc1ccc(Cc2ccc(C[P+](CC(C)C)(CC(C)C)CC(C)C)cc2)cc1)(CC(C)C)CC(C)C.[Br-].[Br-].
What is the InChIKey of tris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide?
The InChIKey is KRFMSLHERLEVLW-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H68P2.2BrH/c1-30(2)22-40(23-31(3)4,24-32(5)6)28-38-17-13-36(14-18-38)21-37-15-19-39(20-16-37)29-41(25-33(7)8,26-34(9)10)27-35(11)12;;/h13-20,30-35H,21-29H2,1-12H3;2*1H/q+2;;/p-2.
What are the key properties of tris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide?
tris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide has a molecular weight of 758.73 g/mol, XLogP of 6.26, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylpropyl)-[[4-[[4-[tris(2-methylpropyl)phosphaniumylmethyl]phenyl]methyl]phenyl]methyl]phosphanium dibromide is sourced from PubChem (CID 57341643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).