CID 132577092

C31H27NOP+ — CID 132577092

IUPAC—
SMILES[H]/N=C1C(=C(\[CH])[P+](c2ccccc2)(c2ccccc2)c2ccccc2)/C(C)C(O)c2ccccc2/1
InChIInChI=1S/C31H27NOP/c1-22-29(30(32)27-20-12-13-21-28(27)31(22)33)23(2)34(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h2-22,31-33H,1H3/q+1/b29-23+,32-30+
InChIKeyOCRHKPRBRLTZPV-MQSSHLNHSA-N
MW460.54 g/mol
LogP5.70
Rot. Bonds4

About CID 132577092

CID 132577092 (PubChem CID 132577092) has the molecular formula C31H27NOP+ and a molecular weight of 460.54 g/mol.

Molecular Properties

Compound NameCID 132577092
PubChem CID132577092
Molecular FormulaC31H27NOP+
Molecular Weight460.54 g/mol
Exact Mass460.18
IUPAC Name—
SMILES[H]/N=C1C(=C(\[CH])[P+](c2ccccc2)(c2ccccc2)c2ccccc2)/C(C)C(O)c2ccccc2/1
InChIInChI=1S/C31H27NOP/c1-22-29(30(32)27-20-12-13-21-28(27)31(22)33)23(2)34(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h2-22,31-33H,1H3/q+1/b29-23+,32-30+
InChIKeyOCRHKPRBRLTZPV-MQSSHLNHSA-N
XLogP5.70
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 132577092?
The IUPAC name of CID 132577092 (CID 132577092) is not available.
What is the SMILES notation for CID 132577092?
The canonical SMILES for CID 132577092 is [H]/N=C1C(=C(\[CH])[P+](c2ccccc2)(c2ccccc2)c2ccccc2)/C(C)C(O)c2ccccc2/1.
What is the InChIKey of CID 132577092?
The InChIKey is OCRHKPRBRLTZPV-MQSSHLNHSA-N. The full InChI is InChI=1S/C31H27NOP/c1-22-29(30(32)27-20-12-13-21-28(27)31(22)33)23(2)34(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h2-22,31-33H,1H3/q+1/b29-23+,32-30+.
What are the key properties of CID 132577092?
CID 132577092 has a molecular weight of 460.54 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132577092 is sourced from PubChem (CID 132577092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).