CID 155649997

C36H27N3O2PtS — CID 155649997

IUPAC—
SMILESCc1cnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)oc4sc6cc(C(C)(C)C)cnc6c45)ccc3c3ccccc32)cc1C.[Pt+2]
InChIInChI=1S/C36H27N3O2S.Pt/c1-20-14-32(37-18-21(20)2)39-28-9-7-6-8-25(28)26-12-10-24(17-29(26)39)40-23-11-13-30-27(16-23)33-34-31(42-35(33)41-30)15-22(19-38-34)36(3,4)5;/h6-15,18-19H,1-5H3;/q-2;+2
InChIKeyOPAFJYCWSXBLHP-UHFFFAOYSA-N
MW760.78 g/mol
LogP9.99
Rot. Bonds3

About CID 155649997

CID 155649997 (PubChem CID 155649997) has the molecular formula C36H27N3O2PtS and a molecular weight of 760.78 g/mol.

Molecular Properties

Compound NameCID 155649997
PubChem CID155649997
Molecular FormulaC36H27N3O2PtS
Molecular Weight760.78 g/mol
Exact Mass760.15
IUPAC Name—
SMILESCc1cnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)oc4sc6cc(C(C)(C)C)cnc6c45)ccc3c3ccccc32)cc1C.[Pt+2]
InChIInChI=1S/C36H27N3O2S.Pt/c1-20-14-32(37-18-21(20)2)39-28-9-7-6-8-25(28)26-12-10-24(17-29(26)39)40-23-11-13-30-27(16-23)33-34-31(42-35(33)41-30)15-22(19-38-34)36(3,4)5;/h6-15,18-19H,1-5H3;/q-2;+2
InChIKeyOPAFJYCWSXBLHP-UHFFFAOYSA-N
XLogP9.99
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.78
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 155649997?
The IUPAC name of CID 155649997 (CID 155649997) is not available.
What is the SMILES notation for CID 155649997?
The canonical SMILES for CID 155649997 is Cc1cnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)oc4sc6cc(C(C)(C)C)cnc6c45)ccc3c3ccccc32)cc1C.[Pt+2].
What is the InChIKey of CID 155649997?
The InChIKey is OPAFJYCWSXBLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3O2S.Pt/c1-20-14-32(37-18-21(20)2)39-28-9-7-6-8-25(28)26-12-10-24(17-29(26)39)40-23-11-13-30-27(16-23)33-34-31(42-35(33)41-30)15-22(19-38-34)36(3,4)5;/h6-15,18-19H,1-5H3;/q-2;+2.
What are the key properties of CID 155649997?
CID 155649997 has a molecular weight of 760.78 g/mol, XLogP of 9.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155649997 is sourced from PubChem (CID 155649997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).