methylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane

C27H33O2P — CID 87668570

IUPACmethylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane
SMILESC=P(Oc1ccc(CC(C)C)cc1)(Oc1ccc(CC(C)C)cc1)c1ccccc1
InChIInChI=1S/C27H33O2P/c1-21(2)19-23-11-15-25(16-12-23)28-30(5,27-9-7-6-8-10-27)29-26-17-13-24(14-18-26)20-22(3)4/h6-18,21-22H,5,19-20H2,1-4H3
InChIKeyKHQKGZDTTXPBIS-UHFFFAOYSA-N
MW420.53 g/mol
LogP7.15
Rot. Bonds9

About methylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane

methylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane (PubChem CID 87668570) has the molecular formula C27H33O2P and a molecular weight of 420.53 g/mol. Its IUPAC name is methylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane.

Molecular Properties

Compound Namemethylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane
PubChem CID87668570
Molecular FormulaC27H33O2P
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Namemethylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane
SMILESC=P(Oc1ccc(CC(C)C)cc1)(Oc1ccc(CC(C)C)cc1)c1ccccc1
InChIInChI=1S/C27H33O2P/c1-21(2)19-23-11-15-25(16-12-23)28-30(5,27-9-7-6-8-10-27)29-26-17-13-24(14-18-26)20-22(3)4/h6-18,21-22H,5,19-20H2,1-4H3
InChIKeyKHQKGZDTTXPBIS-UHFFFAOYSA-N
XLogP7.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 57.15
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 methylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane?
The IUPAC name of methylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane (CID 87668570) is methylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane.
What is the SMILES notation for methylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane?
The canonical SMILES for methylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane is C=P(Oc1ccc(CC(C)C)cc1)(Oc1ccc(CC(C)C)cc1)c1ccccc1.
What is the InChIKey of methylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane?
The InChIKey is KHQKGZDTTXPBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33O2P/c1-21(2)19-23-11-15-25(16-12-23)28-30(5,27-9-7-6-8-10-27)29-26-17-13-24(14-18-26)20-22(3)4/h6-18,21-22H,5,19-20H2,1-4H3.
What are the key properties of methylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane?
methylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane has a molecular weight of 420.53 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-bis[4-(2-methylpropyl)phenoxy]-phenyl-λ5-phosphane is sourced from PubChem (CID 87668570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).