[1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane

C39H51P3 — CID 169086026

IUPAC[1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane
SMILESCC(C)(C)C(Pc1ccccc1)c1cccc(C(Pc2ccccc2)C(C)(C)C)c1C(Pc1ccccc1)C(C)(C)C
InChIInChI=1S/C39H51P3/c1-37(2,3)34(40-28-20-13-10-14-21-28)31-26-19-27-32(35(38(4,5)6)41-29-22-15-11-16-23-29)33(31)36(39(7,8)9)42-30-24-17-12-18-25-30/h10-27,34-36,40-42H,1-9H3
InChIKeySMOVOMTZLKVTIL-UHFFFAOYSA-N
MW612.76 g/mol
LogP10.96
Rot. Bonds9

About [1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane

[1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane (PubChem CID 169086026) has the molecular formula C39H51P3 and a molecular weight of 612.76 g/mol. Its IUPAC name is [1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane.

Molecular Properties

Compound Name[1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane
PubChem CID169086026
Molecular FormulaC39H51P3
Molecular Weight612.76 g/mol
Exact Mass612.32
IUPAC Name[1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane
SMILESCC(C)(C)C(Pc1ccccc1)c1cccc(C(Pc2ccccc2)C(C)(C)C)c1C(Pc1ccccc1)C(C)(C)C
InChIInChI=1S/C39H51P3/c1-37(2,3)34(40-28-20-13-10-14-21-28)31-26-19-27-32(35(38(4,5)6)41-29-22-15-11-16-23-29)33(31)36(39(7,8)9)42-30-24-17-12-18-25-30/h10-27,34-36,40-42H,1-9H3
InChIKeySMOVOMTZLKVTIL-UHFFFAOYSA-N
XLogP10.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-ethyl-2-methyl-1-phenylphosphanylbutyl)-phenylphosphane
CID 87561921
2-[(2-hydroxy-3-phenylphenyl)-phenylphosphanylmethyl]-6-phenylphenol
CID 57269078
(2,2-dimethyl-3-phenylphosphanylpropyl)-phenylphosphane
CID 87575767
2-methyl-1,3-bis(1-phenylethyl)benzene
CID 58862393
nickel;phenylphosphane;phenyl(propan-2-yl)phosphane;chloride
CID 87241593
phenyl-(4-propan-2-ylphenyl)phosphane
CID 67297638
1-methoxy-2-(2,2,4,4-tetramethylpentan-3-yl)benzene
CID 173474378
2,2,4,5,5-pentamethylhexan-3-ylbenzene
CID 123822213
(2-tert-butylphenyl)-phenylmethanol
CID 19438357
2-(2-hydroxyphenyl)-3,3-dimethylbutanoic acid
CID 83820422
1,3-dimethyl-2-[1-[2-(1-phenylethyl)phenyl]ethyl]benzene
CID 3024109
bis(diphenylphosphane);propan-2-amine
CID 87832419

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane?
The IUPAC name of [1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane (CID 169086026) is [1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane.
What is the SMILES notation for [1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane?
The canonical SMILES for [1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane is CC(C)(C)C(Pc1ccccc1)c1cccc(C(Pc2ccccc2)C(C)(C)C)c1C(Pc1ccccc1)C(C)(C)C.
What is the InChIKey of [1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane?
The InChIKey is SMOVOMTZLKVTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51P3/c1-37(2,3)34(40-28-20-13-10-14-21-28)31-26-19-27-32(35(38(4,5)6)41-29-22-15-11-16-23-29)33(31)36(39(7,8)9)42-30-24-17-12-18-25-30/h10-27,34-36,40-42H,1-9H3.
What are the key properties of [1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane?
[1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane has a molecular weight of 612.76 g/mol, XLogP of 10.96, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-bis(2,2-dimethyl-1-phenylphosphanylpropyl)phenyl]-2,2-dimethylpropyl]-phenylphosphane is sourced from PubChem (CID 169086026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).