CID 58544580

C37H47N3Pt — CID 58544580

IUPAC—
SMILESCCC1=C(CC)/C2=C/C3=C(CC)C(CC)C(/C=C4\N=C(/C=c5\[cH-]/c(c(CC)c5CC)=C\C1=N2)C(CC)=C4CC)[N-]3.[Pt+2]
InChIInChI=1S/C37H47N3.Pt/c1-9-24-22-17-23(25(24)10-2)19-33-27(12-4)29(14-6)35(39-33)21-37-31(16-8)30(15-7)36(40-37)20-34-28(13-5)26(11-3)32(18-22)38-34;/h17-21,30,36H,9-16H2,1-8H3;/q-2;+2/b22-18+,23-19+,34-20-,35-21-;
InChIKeyACFWUOUCPCHVFR-GLPDEDDGSA-N
MW728.88 g/mol
LogP8.46
Rot. Bonds8

About CID 58544580

CID 58544580 (PubChem CID 58544580) has the molecular formula C37H47N3Pt and a molecular weight of 728.88 g/mol.

Molecular Properties

Compound NameCID 58544580
PubChem CID58544580
Molecular FormulaC37H47N3Pt
Molecular Weight728.88 g/mol
Exact Mass728.34
IUPAC Name—
SMILESCCC1=C(CC)/C2=C/C3=C(CC)C(CC)C(/C=C4\N=C(/C=c5\[cH-]/c(c(CC)c5CC)=C\C1=N2)C(CC)=C4CC)[N-]3.[Pt+2]
InChIInChI=1S/C37H47N3.Pt/c1-9-24-22-17-23(25(24)10-2)19-33-27(12-4)29(14-6)35(39-33)21-37-31(16-8)30(15-7)36(40-37)20-34-28(13-5)26(11-3)32(18-22)38-34;/h17-21,30,36H,9-16H2,1-8H3;/q-2;+2/b22-18+,23-19+,34-20-,35-21-;
InChIKeyACFWUOUCPCHVFR-GLPDEDDGSA-N
XLogP8.46
TPSA38.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.88
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 58544580?
The IUPAC name of CID 58544580 (CID 58544580) is not available.
What is the SMILES notation for CID 58544580?
The canonical SMILES for CID 58544580 is CCC1=C(CC)/C2=C/C3=C(CC)C(CC)C(/C=C4\N=C(/C=c5\[cH-]/c(c(CC)c5CC)=C\C1=N2)C(CC)=C4CC)[N-]3.[Pt+2].
What is the InChIKey of CID 58544580?
The InChIKey is ACFWUOUCPCHVFR-GLPDEDDGSA-N. The full InChI is InChI=1S/C37H47N3.Pt/c1-9-24-22-17-23(25(24)10-2)19-33-27(12-4)29(14-6)35(39-33)21-37-31(16-8)30(15-7)36(40-37)20-34-28(13-5)26(11-3)32(18-22)38-34;/h17-21,30,36H,9-16H2,1-8H3;/q-2;+2/b22-18+,23-19+,34-20-,35-21-;.
What are the key properties of CID 58544580?
CID 58544580 has a molecular weight of 728.88 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58544580 is sourced from PubChem (CID 58544580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).