CID 153495595

C32H22BN5Pt — CID 153495595

IUPAC—
SMILES[Pt+4].[c-]1c2ccc3c1N1B(c4ccccc4-3)c3ccccc3-c3ccc([c-]c31)N1C=CN([CH-]1)CCN1C=CN2[CH-]1
InChIInChI=1S/C32H22BN5.Pt/c1-3-7-29-25(5-1)27-11-9-23-19-31(27)38-32-20-24(10-12-28(32)26-6-2-4-8-30(26)33(29)38)37-18-16-35(22-37)14-13-34-15-17-36(23)21-34;/h1-12,15-18,21-22H,13-14H2;/q-4;+4
InChIKeyFLIUKGZWOBWDGI-UHFFFAOYSA-N
MW682.45 g/mol
LogP4.63
Rot. Bonds

About CID 153495595

CID 153495595 (PubChem CID 153495595) has the molecular formula C32H22BN5Pt and a molecular weight of 682.45 g/mol.

Molecular Properties

Compound NameCID 153495595
PubChem CID153495595
Molecular FormulaC32H22BN5Pt
Molecular Weight682.45 g/mol
Exact Mass682.16
IUPAC Name—
SMILES[Pt+4].[c-]1c2ccc3c1N1B(c4ccccc4-3)c3ccccc3-c3ccc([c-]c31)N1C=CN([CH-]1)CCN1C=CN2[CH-]1
InChIInChI=1S/C32H22BN5.Pt/c1-3-7-29-25(5-1)27-11-9-23-19-31(27)38-32-20-24(10-12-28(32)26-6-2-4-8-30(26)33(29)38)37-18-16-35(22-37)14-13-34-15-17-36(23)21-34;/h1-12,15-18,21-22H,13-14H2;/q-4;+4
InChIKeyFLIUKGZWOBWDGI-UHFFFAOYSA-N
XLogP4.63
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153495595?
The IUPAC name of CID 153495595 (CID 153495595) is not available.
What is the SMILES notation for CID 153495595?
The canonical SMILES for CID 153495595 is [Pt+4].[c-]1c2ccc3c1N1B(c4ccccc4-3)c3ccccc3-c3ccc([c-]c31)N1C=CN([CH-]1)CCN1C=CN2[CH-]1.
What is the InChIKey of CID 153495595?
The InChIKey is FLIUKGZWOBWDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BN5.Pt/c1-3-7-29-25(5-1)27-11-9-23-19-31(27)38-32-20-24(10-12-28(32)26-6-2-4-8-30(26)33(29)38)37-18-16-35(22-37)14-13-34-15-17-36(23)21-34;/h1-12,15-18,21-22H,13-14H2;/q-4;+4.
What are the key properties of CID 153495595?
CID 153495595 has a molecular weight of 682.45 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495595 is sourced from PubChem (CID 153495595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).