ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane

C36H52P2 — CID 87464602

IUPACditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane
SMILESCC(C)(C)P(Cc1c(-c2ccccc2)ccc(-c2ccccc2)c1CP(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H52P2/c1-33(2,3)37(34(4,5)6)25-31-29(27-19-15-13-16-20-27)23-24-30(28-21-17-14-18-22-28)32(31)26-38(35(7,8)9)36(10,11)12/h13-24H,25-26H2,1-12H3
InChIKeyNBASRKGKDHSQSV-UHFFFAOYSA-N
MW546.76 g/mol
LogP12.18
Rot. Bonds6

About ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane

ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane (PubChem CID 87464602) has the molecular formula C36H52P2 and a molecular weight of 546.76 g/mol. Its IUPAC name is ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane
PubChem CID87464602
Molecular FormulaC36H52P2
Molecular Weight546.76 g/mol
Exact Mass546.35
IUPAC Nameditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane
SMILESCC(C)(C)P(Cc1c(-c2ccccc2)ccc(-c2ccccc2)c1CP(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H52P2/c1-33(2,3)37(34(4,5)6)25-31-29(27-19-15-13-16-20-27)23-24-30(28-21-17-14-18-22-28)32(31)26-38(35(7,8)9)36(10,11)12/h13-24H,25-26H2,1-12H3
InChIKeyNBASRKGKDHSQSV-UHFFFAOYSA-N
XLogP12.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane?
The IUPAC name of ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane (CID 87464602) is ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane.
What is the SMILES notation for ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane?
The canonical SMILES for ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane is CC(C)(C)P(Cc1c(-c2ccccc2)ccc(-c2ccccc2)c1CP(C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane?
The InChIKey is NBASRKGKDHSQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52P2/c1-33(2,3)37(34(4,5)6)25-31-29(27-19-15-13-16-20-27)23-24-30(28-21-17-14-18-22-28)32(31)26-38(35(7,8)9)36(10,11)12/h13-24H,25-26H2,1-12H3.
What are the key properties of ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane?
ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane has a molecular weight of 546.76 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[[2-(ditert-butylphosphanylmethyl)-3,6-diphenylphenyl]methyl]phosphane is sourced from PubChem (CID 87464602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).