CID 155649992

C38H31N3O2PtS — CID 155649992

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)oc4sc6cc(C(C)(C)C)cnc6c45)ccc3c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C38H31N3O2S.Pt/c1-37(2,3)22-15-16-39-33(18-22)41-29-10-8-7-9-26(29)27-13-11-25(20-30(27)41)42-24-12-14-31-28(19-24)34-35-32(44-36(34)43-31)17-23(21-40-35)38(4,5)6;/h7-18,21H,1-6H3;/q-2;+2
InChIKeyZILHOONKSWLXGK-UHFFFAOYSA-N
MW788.83 g/mol
LogP10.67
Rot. Bonds3

About CID 155649992

CID 155649992 (PubChem CID 155649992) has the molecular formula C38H31N3O2PtS and a molecular weight of 788.83 g/mol.

Molecular Properties

Compound NameCID 155649992
PubChem CID155649992
Molecular FormulaC38H31N3O2PtS
Molecular Weight788.83 g/mol
Exact Mass788.18
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)oc4sc6cc(C(C)(C)C)cnc6c45)ccc3c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C38H31N3O2S.Pt/c1-37(2,3)22-15-16-39-33(18-22)41-29-10-8-7-9-26(29)27-13-11-25(20-30(27)41)42-24-12-14-31-28(19-24)34-35-32(44-36(34)43-31)17-23(21-40-35)38(4,5)6;/h7-18,21H,1-6H3;/q-2;+2
InChIKeyZILHOONKSWLXGK-UHFFFAOYSA-N
XLogP10.67
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.83
LogP ≤ 510.67
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 155649992?
The IUPAC name of CID 155649992 (CID 155649992) is not available.
What is the SMILES notation for CID 155649992?
The canonical SMILES for CID 155649992 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)oc4sc6cc(C(C)(C)C)cnc6c45)ccc3c3ccccc32)c1.[Pt+2].
What is the InChIKey of CID 155649992?
The InChIKey is ZILHOONKSWLXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3O2S.Pt/c1-37(2,3)22-15-16-39-33(18-22)41-29-10-8-7-9-26(29)27-13-11-25(20-30(27)41)42-24-12-14-31-28(19-24)34-35-32(44-36(34)43-31)17-23(21-40-35)38(4,5)6;/h7-18,21H,1-6H3;/q-2;+2.
What are the key properties of CID 155649992?
CID 155649992 has a molecular weight of 788.83 g/mol, XLogP of 10.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155649992 is sourced from PubChem (CID 155649992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).