dicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane

C28H43Cl2OP — CID 87100558

IUPACdicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane
SMILESCC(C)Oc1ccccc1C=P(C1CCCCC1)(C1CCCCC1)C1(Cl)CCCCC1Cl
InChIInChI=1S/C28H43Cl2OP/c1-22(2)31-26-18-10-9-13-23(26)21-32(24-14-5-3-6-15-24,25-16-7-4-8-17-25)28(30)20-12-11-19-27(28)29/h9-10,13,18,21-22,24-25,27H,3-8,11-12,14-17,19-20H2,1-2H3
InChIKeyYDNCRLYGVDAFKB-UHFFFAOYSA-N
MW497.53 g/mol
LogP9.42
Rot. Bonds6

About dicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane

dicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane (PubChem CID 87100558) has the molecular formula C28H43Cl2OP and a molecular weight of 497.53 g/mol. Its IUPAC name is dicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane.

Molecular Properties

Compound Namedicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane
PubChem CID87100558
Molecular FormulaC28H43Cl2OP
Molecular Weight497.53 g/mol
Exact Mass496.24
IUPAC Namedicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane
SMILESCC(C)Oc1ccccc1C=P(C1CCCCC1)(C1CCCCC1)C1(Cl)CCCCC1Cl
InChIInChI=1S/C28H43Cl2OP/c1-22(2)31-26-18-10-9-13-23(26)21-32(24-14-5-3-6-15-24,25-16-7-4-8-17-25)28(30)20-12-11-19-27(28)29/h9-10,13,18,21-22,24-25,27H,3-8,11-12,14-17,19-20H2,1-2H3
InChIKeyYDNCRLYGVDAFKB-UHFFFAOYSA-N
XLogP9.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane?
The IUPAC name of dicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane (CID 87100558) is dicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane.
What is the SMILES notation for dicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane?
The canonical SMILES for dicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane is CC(C)Oc1ccccc1C=P(C1CCCCC1)(C1CCCCC1)C1(Cl)CCCCC1Cl.
What is the InChIKey of dicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane?
The InChIKey is YDNCRLYGVDAFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43Cl2OP/c1-22(2)31-26-18-10-9-13-23(26)21-32(24-14-5-3-6-15-24,25-16-7-4-8-17-25)28(30)20-12-11-19-27(28)29/h9-10,13,18,21-22,24-25,27H,3-8,11-12,14-17,19-20H2,1-2H3.
What are the key properties of dicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane?
dicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane has a molecular weight of 497.53 g/mol, XLogP of 9.42, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-(1,2-dichlorocyclohexyl)-[(2-propan-2-yloxyphenyl)methylidene]-λ5-phosphane is sourced from PubChem (CID 87100558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).