[(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane

C27H32NOP — CID 58193950

IUPAC[(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane
SMILESCC1CC[C@H](C(C)C)[C@](OP(c2ccccc2)c2ccccc2)(c2ccccn2)C1
InChIInChI=1S/C27H32NOP/c1-21(2)25-18-17-22(3)20-27(25,26-16-10-11-19-28-26)29-30(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-16,19,21-22,25H,17-18,20H2,1-3H3/t22?,25-,27+/m1/s1
InChIKeyLDAAYCIFVXQJKT-FWTNCLOUSA-N
MW417.53 g/mol
LogP6.43
Rot. Bonds6

About [(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane

[(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane (PubChem CID 58193950) has the molecular formula C27H32NOP and a molecular weight of 417.53 g/mol. Its IUPAC name is [(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane.

Molecular Properties

Compound Name[(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane
PubChem CID58193950
Molecular FormulaC27H32NOP
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name[(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane
SMILESCC1CC[C@H](C(C)C)[C@](OP(c2ccccc2)c2ccccc2)(c2ccccn2)C1
InChIInChI=1S/C27H32NOP/c1-21(2)25-18-17-22(3)20-27(25,26-16-10-11-19-28-26)29-30(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-16,19,21-22,25H,17-18,20H2,1-3H3/t22?,25-,27+/m1/s1
InChIKeyLDAAYCIFVXQJKT-FWTNCLOUSA-N
XLogP6.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane?
The IUPAC name of [(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane (CID 58193950) is [(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane.
What is the SMILES notation for [(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane?
The canonical SMILES for [(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane is CC1CC[C@H](C(C)C)[C@](OP(c2ccccc2)c2ccccc2)(c2ccccn2)C1.
What is the InChIKey of [(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane?
The InChIKey is LDAAYCIFVXQJKT-FWTNCLOUSA-N. The full InChI is InChI=1S/C27H32NOP/c1-21(2)25-18-17-22(3)20-27(25,26-16-10-11-19-28-26)29-30(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-16,19,21-22,25H,17-18,20H2,1-3H3/t22?,25-,27+/m1/s1.
What are the key properties of [(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane?
[(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane has a molecular weight of 417.53 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane is sourced from PubChem (CID 58193950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).