CID 58722816

C26H27N4Pt+ — CID 58722816

IUPAC—
SMILESCn1cc2nc1C(C)(C)c1[c-]c(ccc1)C1=NC(=[N+](C)C1)C(C)(C)c1[c-]c-2ccc1.[Pt+2]
InChIInChI=1S/C26H27N4.Pt/c1-25(2)19-11-7-9-17(13-19)22-16-30(6)24(28-22)26(3,4)20-12-8-10-18(14-20)21-15-29(5)23(25)27-21;/h7-12,15H,16H2,1-6H3;/q-1;+2
InChIKeyXCYSUNUKPNHJGX-UHFFFAOYSA-N
MW590.61 g/mol
LogP4.15
Rot. Bonds

About CID 58722816

CID 58722816 (PubChem CID 58722816) has the molecular formula C26H27N4Pt+ and a molecular weight of 590.61 g/mol.

Molecular Properties

Compound NameCID 58722816
PubChem CID58722816
Molecular FormulaC26H27N4Pt+
Molecular Weight590.61 g/mol
Exact Mass590.19
IUPAC Name—
SMILESCn1cc2nc1C(C)(C)c1[c-]c(ccc1)C1=NC(=[N+](C)C1)C(C)(C)c1[c-]c-2ccc1.[Pt+2]
InChIInChI=1S/C26H27N4.Pt/c1-25(2)19-11-7-9-17(13-19)22-16-30(6)24(28-22)26(3,4)20-12-8-10-18(14-20)21-15-29(5)23(25)27-21;/h7-12,15H,16H2,1-6H3;/q-1;+2
InChIKeyXCYSUNUKPNHJGX-UHFFFAOYSA-N
XLogP4.15
TPSA33.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.61
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58722816?
The IUPAC name of CID 58722816 (CID 58722816) is not available.
What is the SMILES notation for CID 58722816?
The canonical SMILES for CID 58722816 is Cn1cc2nc1C(C)(C)c1[c-]c(ccc1)C1=NC(=[N+](C)C1)C(C)(C)c1[c-]c-2ccc1.[Pt+2].
What is the InChIKey of CID 58722816?
The InChIKey is XCYSUNUKPNHJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N4.Pt/c1-25(2)19-11-7-9-17(13-19)22-16-30(6)24(28-22)26(3,4)20-12-8-10-18(14-20)21-15-29(5)23(25)27-21;/h7-12,15H,16H2,1-6H3;/q-1;+2.
What are the key properties of CID 58722816?
CID 58722816 has a molecular weight of 590.61 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58722816 is sourced from PubChem (CID 58722816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).