CID 171043677

C48H27N3Pt — CID 171043677

IUPAC—
SMILES[Pt+2].[c-]1ccccc1-n1c2ccccc2c2ccc(-c3nc4cc5c3cccc5c3cccc(c3)c3cccc(c3)c3cccc5c[c-]c4cc53)nc21
InChIInChI=1S/C48H27N3.Pt/c1-2-15-36(16-3-1)51-46-21-5-4-17-39(46)41-24-25-44(50-48(41)51)47-40-20-9-19-38-34-14-7-12-32(27-34)31-11-6-13-33(26-31)37-18-8-10-30-22-23-35(28-42(30)37)45(49-47)29-43(38)40;/h1-15,17-22,24-29H;/q-2;+2
InChIKeyHGVXCQQIICFWQK-UHFFFAOYSA-N
MW840.84 g/mol
LogP12.32
Rot. Bonds2

About CID 171043677

CID 171043677 (PubChem CID 171043677) has the molecular formula C48H27N3Pt and a molecular weight of 840.84 g/mol.

Molecular Properties

Compound NameCID 171043677
PubChem CID171043677
Molecular FormulaC48H27N3Pt
Molecular Weight840.84 g/mol
Exact Mass840.19
IUPAC Name—
SMILES[Pt+2].[c-]1ccccc1-n1c2ccccc2c2ccc(-c3nc4cc5c3cccc5c3cccc(c3)c3cccc(c3)c3cccc5c[c-]c4cc53)nc21
InChIInChI=1S/C48H27N3.Pt/c1-2-15-36(16-3-1)51-46-21-5-4-17-39(46)41-24-25-44(50-48(41)51)47-40-20-9-19-38-34-14-7-12-32(27-34)31-11-6-13-33(26-31)37-18-8-10-30-22-23-35(28-42(30)37)45(49-47)29-43(38)40;/h1-15,17-22,24-29H;/q-2;+2
InChIKeyHGVXCQQIICFWQK-UHFFFAOYSA-N
XLogP12.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.84
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171043677?
The IUPAC name of CID 171043677 (CID 171043677) is not available.
What is the SMILES notation for CID 171043677?
The canonical SMILES for CID 171043677 is [Pt+2].[c-]1ccccc1-n1c2ccccc2c2ccc(-c3nc4cc5c3cccc5c3cccc(c3)c3cccc(c3)c3cccc5c[c-]c4cc53)nc21.
What is the InChIKey of CID 171043677?
The InChIKey is HGVXCQQIICFWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3.Pt/c1-2-15-36(16-3-1)51-46-21-5-4-17-39(46)41-24-25-44(50-48(41)51)47-40-20-9-19-38-34-14-7-12-32(27-34)31-11-6-13-33(26-31)37-18-8-10-30-22-23-35(28-42(30)37)45(49-47)29-43(38)40;/h1-15,17-22,24-29H;/q-2;+2.
What are the key properties of CID 171043677?
CID 171043677 has a molecular weight of 840.84 g/mol, XLogP of 12.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171043677 is sourced from PubChem (CID 171043677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).