[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane

C28H28BN2PS — CID 102290733

IUPAC[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane
SMILESCCN1B(c2ccc(P(=S)(c3ccccc3)c3ccccc3)cc2)N(CC)c2ccccc21
InChIInChI=1S/C28H28BN2PS/c1-3-30-27-17-11-12-18-28(27)31(4-2)29(30)23-19-21-26(22-20-23)32(33,24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-22H,3-4H2,1-2H3
InChIKeySODKSPZZMOKEGJ-UHFFFAOYSA-N
MW466.40 g/mol
LogP4.50
Rot. Bonds6

About [4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane

[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 102290733) has the molecular formula C28H28BN2PS and a molecular weight of 466.40 g/mol. Its IUPAC name is [4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane
PubChem CID102290733
Molecular FormulaC28H28BN2PS
Molecular Weight466.40 g/mol
Exact Mass466.18
IUPAC Name[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane
SMILESCCN1B(c2ccc(P(=S)(c3ccccc3)c3ccccc3)cc2)N(CC)c2ccccc21
InChIInChI=1S/C28H28BN2PS/c1-3-30-27-17-11-12-18-28(27)31(4-2)29(30)23-19-21-26(22-20-23)32(33,24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-22H,3-4H2,1-2H3
InChIKeySODKSPZZMOKEGJ-UHFFFAOYSA-N
XLogP4.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of [4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane (CID 102290733) is [4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for [4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane is CCN1B(c2ccc(P(=S)(c3ccccc3)c3ccccc3)cc2)N(CC)c2ccccc21.
What is the InChIKey of [4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane?
The InChIKey is SODKSPZZMOKEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BN2PS/c1-3-30-27-17-11-12-18-28(27)31(4-2)29(30)23-19-21-26(22-20-23)32(33,24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-22H,3-4H2,1-2H3.
What are the key properties of [4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane?
[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 466.40 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 102290733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).