(S)-isopropyl((R)-3-phenylpropa-1,2-dien-1-yl)(p-tolyl)phosphane borane

C19H21BP — CID 164513828

IUPAC—
SMILESCc1ccc(P(C=C=Cc2ccccc2)C(C)C)cc1.[B]
InChIInChI=1S/C19H21P.B/c1-16(2)20(19-13-11-17(3)12-14-19)15-7-10-18-8-5-4-6-9-18;/h4-6,8-16H,1-3H3;
InChIKeyWHUCZTLECHPBFW-UHFFFAOYSA-N
MW291.16 g/mol
LogP4.96
Rot. Bonds4

About (S)-isopropyl((R)-3-phenylpropa-1,2-dien-1-yl)(p-tolyl)phosphane borane

(S)-isopropyl((R)-3-phenylpropa-1,2-dien-1-yl)(p-tolyl)phosphane borane (PubChem CID 164513828) has the molecular formula C19H21BP and a molecular weight of 291.16 g/mol.

Molecular Properties

Compound Name(S)-isopropyl((R)-3-phenylpropa-1,2-dien-1-yl)(p-tolyl)phosphane borane
PubChem CID164513828
Molecular FormulaC19H21BP
Molecular Weight291.16 g/mol
Exact Mass291.15
IUPAC Name—
SMILESCc1ccc(P(C=C=Cc2ccccc2)C(C)C)cc1.[B]
InChIInChI=1S/C19H21P.B/c1-16(2)20(19-13-11-17(3)12-14-19)15-7-10-18-8-5-4-6-9-18;/h4-6,8-16H,1-3H3;
InChIKeyWHUCZTLECHPBFW-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (S)-isopropyl((R)-3-phenylpropa-1,2-dien-1-yl)(p-tolyl)phosphane borane?
The IUPAC name of (S)-isopropyl((R)-3-phenylpropa-1,2-dien-1-yl)(p-tolyl)phosphane borane (CID 164513828) is not available.
What is the SMILES notation for (S)-isopropyl((R)-3-phenylpropa-1,2-dien-1-yl)(p-tolyl)phosphane borane?
The canonical SMILES for (S)-isopropyl((R)-3-phenylpropa-1,2-dien-1-yl)(p-tolyl)phosphane borane is Cc1ccc(P(C=C=Cc2ccccc2)C(C)C)cc1.[B].
What is the InChIKey of (S)-isopropyl((R)-3-phenylpropa-1,2-dien-1-yl)(p-tolyl)phosphane borane?
The InChIKey is WHUCZTLECHPBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21P.B/c1-16(2)20(19-13-11-17(3)12-14-19)15-7-10-18-8-5-4-6-9-18;/h4-6,8-16H,1-3H3;.
What are the key properties of (S)-isopropyl((R)-3-phenylpropa-1,2-dien-1-yl)(p-tolyl)phosphane borane?
(S)-isopropyl((R)-3-phenylpropa-1,2-dien-1-yl)(p-tolyl)phosphane borane has a molecular weight of 291.16 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-isopropyl((R)-3-phenylpropa-1,2-dien-1-yl)(p-tolyl)phosphane borane is sourced from PubChem (CID 164513828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).