rac-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamideborane hemihydrate

C30H47BNO2P2 — CID 139085237

IUPAC—
SMILESO.[B-][P+](c1ccccc1[P@](=O)(c1ccccc1)N(C(C)C)C(C)C)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C30H45BNOP2.H2O/c1-24(2)32(25(3)4)35(33,28-20-12-7-13-21-28)30-23-15-14-22-29(30)34(31,26-16-8-5-9-17-26)27-18-10-6-11-19-27;/h7,12-15,20-27H,5-6,8-11,16-19H2,1-4H3;1H2/t35-;/m1./s1
InChIKeyAHDCUTTZHWDXNF-RUQJKXHKSA-N
MW526.47 g/mol
LogP6.60
Rot. Bonds8

About rac-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamideborane hemihydrate

rac-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamideborane hemihydrate (PubChem CID 139085237) has the molecular formula C30H47BNO2P2 and a molecular weight of 526.47 g/mol.

Molecular Properties

Compound Namerac-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamideborane hemihydrate
PubChem CID139085237
Molecular FormulaC30H47BNO2P2
Molecular Weight526.47 g/mol
Exact Mass526.32
IUPAC Name—
SMILESO.[B-][P+](c1ccccc1[P@](=O)(c1ccccc1)N(C(C)C)C(C)C)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C30H45BNOP2.H2O/c1-24(2)32(25(3)4)35(33,28-20-12-7-13-21-28)30-23-15-14-22-29(30)34(31,26-16-8-5-9-17-26)27-18-10-6-11-19-27;/h7,12-15,20-27H,5-6,8-11,16-19H2,1-4H3;1H2/t35-;/m1./s1
InChIKeyAHDCUTTZHWDXNF-RUQJKXHKSA-N
XLogP6.60
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of rac-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamideborane hemihydrate?
The IUPAC name of rac-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamideborane hemihydrate (CID 139085237) is not available.
What is the SMILES notation for rac-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamideborane hemihydrate?
The canonical SMILES for rac-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamideborane hemihydrate is O.[B-][P+](c1ccccc1[P@](=O)(c1ccccc1)N(C(C)C)C(C)C)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of rac-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamideborane hemihydrate?
The InChIKey is AHDCUTTZHWDXNF-RUQJKXHKSA-N. The full InChI is InChI=1S/C30H45BNOP2.H2O/c1-24(2)32(25(3)4)35(33,28-20-12-7-13-21-28)30-23-15-14-22-29(30)34(31,26-16-8-5-9-17-26)27-18-10-6-11-19-27;/h7,12-15,20-27H,5-6,8-11,16-19H2,1-4H3;1H2/t35-;/m1./s1.
What are the key properties of rac-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamideborane hemihydrate?
rac-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamideborane hemihydrate has a molecular weight of 526.47 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for rac-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamideborane hemihydrate is sourced from PubChem (CID 139085237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).