dicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane

C42H57BP2 — CID 139094751

IUPACdicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane
SMILESc1ccc(B(c2ccccc2P(C2CCCCC2)C2CCCCC2)c2ccccc2P(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C42H57BP2/c1-6-20-34(21-7-1)43(39-30-16-18-32-41(39)44(35-22-8-2-9-23-35)36-24-10-3-11-25-36)40-31-17-19-33-42(40)45(37-26-12-4-13-27-37)38-28-14-5-15-29-38/h1,6-7,16-21,30-33,35-38H,2-5,8-15,22-29H2
InChIKeyMYNSMEFKLWJTJD-UHFFFAOYSA-N
MW634.68 g/mol
LogP9.75
Rot. Bonds9

About dicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane

dicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane (PubChem CID 139094751) has the molecular formula C42H57BP2 and a molecular weight of 634.68 g/mol. Its IUPAC name is dicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane.

Molecular Properties

Compound Namedicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane
PubChem CID139094751
Molecular FormulaC42H57BP2
Molecular Weight634.68 g/mol
Exact Mass634.40
IUPAC Namedicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane
SMILESc1ccc(B(c2ccccc2P(C2CCCCC2)C2CCCCC2)c2ccccc2P(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C42H57BP2/c1-6-20-34(21-7-1)43(39-30-16-18-32-41(39)44(35-22-8-2-9-23-35)36-24-10-3-11-25-36)40-31-17-19-33-42(40)45(37-26-12-4-13-27-37)38-28-14-5-15-29-38/h1,6-7,16-21,30-33,35-38H,2-5,8-15,22-29H2
InChIKeyMYNSMEFKLWJTJD-UHFFFAOYSA-N
XLogP9.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 59.75
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 dicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane?
The IUPAC name of dicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane (CID 139094751) is dicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane.
What is the SMILES notation for dicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane?
The canonical SMILES for dicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane is c1ccc(B(c2ccccc2P(C2CCCCC2)C2CCCCC2)c2ccccc2P(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of dicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane?
The InChIKey is MYNSMEFKLWJTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57BP2/c1-6-20-34(21-7-1)43(39-30-16-18-32-41(39)44(35-22-8-2-9-23-35)36-24-10-3-11-25-36)40-31-17-19-33-42(40)45(37-26-12-4-13-27-37)38-28-14-5-15-29-38/h1,6-7,16-21,30-33,35-38H,2-5,8-15,22-29H2.
What are the key properties of dicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane?
dicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane has a molecular weight of 634.68 g/mol, XLogP of 9.75, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[2-[(2-dicyclohexylphosphanylphenyl)-phenylboranyl]phenyl]phosphane is sourced from PubChem (CID 139094751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).