CID 158727654

C62H36N8OPt2S — CID 158727654

IUPAC—
SMILES[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3ncco3)ccc2-c2ncccc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccs3)ccc2-c2ncccc2-c2ccccc21
InChIInChI=1S/C31H18N4O.C31H18N4S.2Pt/c2*1-2-12-28-24(9-1)25-10-6-16-33-30(25)26-14-13-22(31-34-17-18-36-31)20-29(26)35(28)23-8-5-7-21(19-23)27-11-3-4-15-32-27;;/h2*1-18H;;/q2*-2;2*+2
InChIKeyPEBQEHVSLGNYIK-UHFFFAOYSA-N
MW1331.25 g/mol
LogP15.50
Rot. Bonds6

About CID 158727654

CID 158727654 (PubChem CID 158727654) has the molecular formula C62H36N8OPt2S and a molecular weight of 1331.25 g/mol.

Molecular Properties

Compound NameCID 158727654
PubChem CID158727654
Molecular FormulaC62H36N8OPt2S
Molecular Weight1331.25 g/mol
Exact Mass1330.20
IUPAC Name—
SMILES[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3ncco3)ccc2-c2ncccc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccs3)ccc2-c2ncccc2-c2ccccc21
InChIInChI=1S/C31H18N4O.C31H18N4S.2Pt/c2*1-2-12-28-24(9-1)25-10-6-16-33-30(25)26-14-13-22(31-34-17-18-36-31)20-29(26)35(28)23-8-5-7-21(19-23)27-11-3-4-15-32-27;;/h2*1-18H;;/q2*-2;2*+2
InChIKeyPEBQEHVSLGNYIK-UHFFFAOYSA-N
XLogP15.50
TPSA96.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001331.25
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 158727654?
The IUPAC name of CID 158727654 (CID 158727654) is not available.
What is the SMILES notation for CID 158727654?
The canonical SMILES for CID 158727654 is [Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3ncco3)ccc2-c2ncccc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccs3)ccc2-c2ncccc2-c2ccccc21.
What is the InChIKey of CID 158727654?
The InChIKey is PEBQEHVSLGNYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4O.C31H18N4S.2Pt/c2*1-2-12-28-24(9-1)25-10-6-16-33-30(25)26-14-13-22(31-34-17-18-36-31)20-29(26)35(28)23-8-5-7-21(19-23)27-11-3-4-15-32-27;;/h2*1-18H;;/q2*-2;2*+2.
What are the key properties of CID 158727654?
CID 158727654 has a molecular weight of 1331.25 g/mol, XLogP of 15.50, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158727654 is sourced from PubChem (CID 158727654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).