dicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane

C77H94O5P2 — CID 166514583

IUPACdicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane
SMILESCOc1c(-c2ccccc2C)cc(-c2ccccc2C)c(OC)c1-c1cc(-c2c(OC)c(-c3ccccc3C)cc(-c3ccccc3C)c2OC)c(P(C2CCCCC2)C2CCCCC2)c(OC(C)C)c1P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C77H94O5P2/c1-50(2)82-75-76(83(55-35-15-11-16-36-55)56-37-17-12-18-38-56)67(69-71(78-7)63(59-43-27-23-31-51(59)3)47-64(72(69)79-8)60-44-28-24-32-52(60)4)49-68(77(75)84(57-39-19-13-20-40-57)58-41-21-14-22-42-58)70-73(80-9)65(61-45-29-25-33-53(61)5)48-66(74(70)81-10)62-46-30-26-34-54(62)6/h23-34,43-50,55-58H,11-22,35-42H2,1-10H3
InChIKeyCJJGSUDSCUCYOU-UHFFFAOYSA-N
MW1161.54 g/mol
LogP21.29
Rot. Bonds18

About dicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane

dicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane (PubChem CID 166514583) has the molecular formula C77H94O5P2 and a molecular weight of 1161.54 g/mol. Its IUPAC name is dicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane.

Molecular Properties

Compound Namedicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane
PubChem CID166514583
Molecular FormulaC77H94O5P2
Molecular Weight1161.54 g/mol
Exact Mass1160.66
IUPAC Namedicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane
SMILESCOc1c(-c2ccccc2C)cc(-c2ccccc2C)c(OC)c1-c1cc(-c2c(OC)c(-c3ccccc3C)cc(-c3ccccc3C)c2OC)c(P(C2CCCCC2)C2CCCCC2)c(OC(C)C)c1P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C77H94O5P2/c1-50(2)82-75-76(83(55-35-15-11-16-36-55)56-37-17-12-18-38-56)67(69-71(78-7)63(59-43-27-23-31-51(59)3)47-64(72(69)79-8)60-44-28-24-32-52(60)4)49-68(77(75)84(57-39-19-13-20-40-57)58-41-21-14-22-42-58)70-73(80-9)65(61-45-29-25-33-53(61)5)48-66(74(70)81-10)62-46-30-26-34-54(62)6/h23-34,43-50,55-58H,11-22,35-42H2,1-10H3
InChIKeyCJJGSUDSCUCYOU-UHFFFAOYSA-N
XLogP21.29
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.54
LogP ≤ 521.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane?
The IUPAC name of dicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane (CID 166514583) is dicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane.
What is the SMILES notation for dicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane?
The canonical SMILES for dicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane is COc1c(-c2ccccc2C)cc(-c2ccccc2C)c(OC)c1-c1cc(-c2c(OC)c(-c3ccccc3C)cc(-c3ccccc3C)c2OC)c(P(C2CCCCC2)C2CCCCC2)c(OC(C)C)c1P(C1CCCCC1)C1CCCCC1.
What is the InChIKey of dicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane?
The InChIKey is CJJGSUDSCUCYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H94O5P2/c1-50(2)82-75-76(83(55-35-15-11-16-36-55)56-37-17-12-18-38-56)67(69-71(78-7)63(59-43-27-23-31-51(59)3)47-64(72(69)79-8)60-44-28-24-32-52(60)4)49-68(77(75)84(57-39-19-13-20-40-57)58-41-21-14-22-42-58)70-73(80-9)65(61-45-29-25-33-53(61)5)48-66(74(70)81-10)62-46-30-26-34-54(62)6/h23-34,43-50,55-58H,11-22,35-42H2,1-10H3.
What are the key properties of dicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane?
dicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane has a molecular weight of 1161.54 g/mol, XLogP of 21.29, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[3-dicyclohexylphosphanyl-4,6-bis[2,6-dimethoxy-3,5-bis(2-methylphenyl)phenyl]-2-propan-2-yloxyphenyl]phosphane is sourced from PubChem (CID 166514583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).