(4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane

C27H20NOP — CID 140617547

IUPAC(4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane
SMILESc1ccc(OP(c2ccccc2)c2ccc(-c3nccc4ccccc34)cc2)cc1
InChIInChI=1S/C27H20NOP/c1-3-10-23(11-4-1)29-30(24-12-5-2-6-13-24)25-17-15-22(16-18-25)27-26-14-8-7-9-21(26)19-20-28-27/h1-20H
InChIKeyGWSFTHBCHKVKBU-UHFFFAOYSA-N
MW405.44 g/mol
LogP6.33
Rot. Bonds5

About (4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane

(4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane (PubChem CID 140617547) has the molecular formula C27H20NOP and a molecular weight of 405.44 g/mol. Its IUPAC name is (4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane.

Molecular Properties

Compound Name(4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane
PubChem CID140617547
Molecular FormulaC27H20NOP
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name(4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane
SMILESc1ccc(OP(c2ccccc2)c2ccc(-c3nccc4ccccc34)cc2)cc1
InChIInChI=1S/C27H20NOP/c1-3-10-23(11-4-1)29-30(24-12-5-2-6-13-24)25-17-15-22(16-18-25)27-26-14-8-7-9-21(26)19-20-28-27/h1-20H
InChIKeyGWSFTHBCHKVKBU-UHFFFAOYSA-N
XLogP6.33
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 56.33
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 (4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane?
The IUPAC name of (4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane (CID 140617547) is (4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane.
What is the SMILES notation for (4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane?
The canonical SMILES for (4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane is c1ccc(OP(c2ccccc2)c2ccc(-c3nccc4ccccc34)cc2)cc1.
What is the InChIKey of (4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane?
The InChIKey is GWSFTHBCHKVKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NOP/c1-3-10-23(11-4-1)29-30(24-12-5-2-6-13-24)25-17-15-22(16-18-25)27-26-14-8-7-9-21(26)19-20-28-27/h1-20H.
What are the key properties of (4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane?
(4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane has a molecular weight of 405.44 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isoquinolin-1-ylphenyl)-phenoxy-phenylphosphane is sourced from PubChem (CID 140617547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).