triphenylborane;tris(3-methylphenyl)phosphane

C39H36BP — CID 87632532

IUPACtriphenylborane;tris(3-methylphenyl)phosphane
SMILESCc1cccc(P(c2cccc(C)c2)c2cccc(C)c2)c1.c1ccc(B(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H21P.C18H15B/c1-16-7-4-10-19(13-16)22(20-11-5-8-17(2)14-20)21-12-6-9-18(3)15-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h4-15H,1-3H3;1-15H
InChIKeyRCJMSIKHMZUCRC-UHFFFAOYSA-N
MW546.50 g/mol
LogP6.57
Rot. Bonds6

About triphenylborane;tris(3-methylphenyl)phosphane

triphenylborane;tris(3-methylphenyl)phosphane (PubChem CID 87632532) has the molecular formula C39H36BP and a molecular weight of 546.50 g/mol. Its IUPAC name is triphenylborane;tris(3-methylphenyl)phosphane.

Molecular Properties

Compound Nametriphenylborane;tris(3-methylphenyl)phosphane
PubChem CID87632532
Molecular FormulaC39H36BP
Molecular Weight546.50 g/mol
Exact Mass546.26
IUPAC Nametriphenylborane;tris(3-methylphenyl)phosphane
SMILESCc1cccc(P(c2cccc(C)c2)c2cccc(C)c2)c1.c1ccc(B(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H21P.C18H15B/c1-16-7-4-10-19(13-16)22(20-11-5-8-17(2)14-20)21-12-6-9-18(3)15-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h4-15H,1-3H3;1-15H
InChIKeyRCJMSIKHMZUCRC-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 56.57
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 triphenylborane;tris(3-methylphenyl)phosphane?
The IUPAC name of triphenylborane;tris(3-methylphenyl)phosphane (CID 87632532) is triphenylborane;tris(3-methylphenyl)phosphane.
What is the SMILES notation for triphenylborane;tris(3-methylphenyl)phosphane?
The canonical SMILES for triphenylborane;tris(3-methylphenyl)phosphane is Cc1cccc(P(c2cccc(C)c2)c2cccc(C)c2)c1.c1ccc(B(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of triphenylborane;tris(3-methylphenyl)phosphane?
The InChIKey is RCJMSIKHMZUCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21P.C18H15B/c1-16-7-4-10-19(13-16)22(20-11-5-8-17(2)14-20)21-12-6-9-18(3)15-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h4-15H,1-3H3;1-15H.
What are the key properties of triphenylborane;tris(3-methylphenyl)phosphane?
triphenylborane;tris(3-methylphenyl)phosphane has a molecular weight of 546.50 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triphenylborane;tris(3-methylphenyl)phosphane is sourced from PubChem (CID 87632532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).