1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline

C27H22Cl2NOP — CID 71567691

IUPAC1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline
SMILESO=P(c1cccc(Cl)c1)(c1cccc(Cl)c1)C1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C27H22Cl2NOP/c28-21-9-6-13-24(18-21)32(31,25-14-7-10-22(29)19-25)27-26-15-5-4-8-20(26)16-17-30(27)23-11-2-1-3-12-23/h1-15,18-19,27H,16-17H2
InChIKeyMFARUESTWKWLQV-UHFFFAOYSA-N
MW478.36 g/mol
LogP7.07
Rot. Bonds4

About 1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline

1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 71567691) has the molecular formula C27H22Cl2NOP and a molecular weight of 478.36 g/mol. Its IUPAC name is 1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID71567691
Molecular FormulaC27H22Cl2NOP
Molecular Weight478.36 g/mol
Exact Mass477.08
IUPAC Name1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline
SMILESO=P(c1cccc(Cl)c1)(c1cccc(Cl)c1)C1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C27H22Cl2NOP/c28-21-9-6-13-24(18-21)32(31,25-14-7-10-22(29)19-25)27-26-15-5-4-8-20(26)16-17-30(27)23-11-2-1-3-12-23/h1-15,18-19,27H,16-17H2
InChIKeyMFARUESTWKWLQV-UHFFFAOYSA-N
XLogP7.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.36
LogP ≤ 57.07
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 1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline (CID 71567691) is 1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline is O=P(c1cccc(Cl)c1)(c1cccc(Cl)c1)C1c2ccccc2CCN1c1ccccc1.
What is the InChIKey of 1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is MFARUESTWKWLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2NOP/c28-21-9-6-13-24(18-21)32(31,25-14-7-10-22(29)19-25)27-26-15-5-4-8-20(26)16-17-30(27)23-11-2-1-3-12-23/h1-15,18-19,27H,16-17H2.
What are the key properties of 1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline?
1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 478.36 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(3-chlorophenyl)phosphoryl-2-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 71567691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).