CID 15974675

C31H26N2OPt — CID 15974675

IUPAC—
SMILESCCC1=C(C)c2cc3cc(cc4[n-]c(cc5ccc(cc1n2)o5)c(CC)c4C)-c1cc[c-]cc1-3.[Pt+2]
InChIInChI=1S/C31H26N2O.Pt/c1-5-24-18(3)28-14-20-13-21(27-10-8-7-9-26(20)27)15-29-19(4)25(6-2)31(33-29)17-23-12-11-22(34-23)16-30(24)32-28;/h7,9-17H,5-6H2,1-4H3;/q-2;+2/b20-14+,21-15+,22-16-,23-17-,28-14-,29-15-,30-16-,31-17-;
InChIKeyOMDFSOBVOPWQLS-IUQQKKQJSA-N
MW637.64 g/mol
LogP8.16
Rot. Bonds2

About CID 15974675

CID 15974675 (PubChem CID 15974675) has the molecular formula C31H26N2OPt and a molecular weight of 637.64 g/mol.

Molecular Properties

Compound NameCID 15974675
PubChem CID15974675
Molecular FormulaC31H26N2OPt
Molecular Weight637.64 g/mol
Exact Mass637.17
IUPAC Name—
SMILESCCC1=C(C)c2cc3cc(cc4[n-]c(cc5ccc(cc1n2)o5)c(CC)c4C)-c1cc[c-]cc1-3.[Pt+2]
InChIInChI=1S/C31H26N2O.Pt/c1-5-24-18(3)28-14-20-13-21(27-10-8-7-9-26(20)27)15-29-19(4)25(6-2)31(33-29)17-23-12-11-22(34-23)16-30(24)32-28;/h7,9-17H,5-6H2,1-4H3;/q-2;+2/b20-14+,21-15+,22-16-,23-17-,28-14-,29-15-,30-16-,31-17-;
InChIKeyOMDFSOBVOPWQLS-IUQQKKQJSA-N
XLogP8.16
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.64
LogP ≤ 58.16
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 15974675?
The IUPAC name of CID 15974675 (CID 15974675) is not available.
What is the SMILES notation for CID 15974675?
The canonical SMILES for CID 15974675 is CCC1=C(C)c2cc3cc(cc4[n-]c(cc5ccc(cc1n2)o5)c(CC)c4C)-c1cc[c-]cc1-3.[Pt+2].
What is the InChIKey of CID 15974675?
The InChIKey is OMDFSOBVOPWQLS-IUQQKKQJSA-N. The full InChI is InChI=1S/C31H26N2O.Pt/c1-5-24-18(3)28-14-20-13-21(27-10-8-7-9-26(20)27)15-29-19(4)25(6-2)31(33-29)17-23-12-11-22(34-23)16-30(24)32-28;/h7,9-17H,5-6H2,1-4H3;/q-2;+2/b20-14+,21-15+,22-16-,23-17-,28-14-,29-15-,30-16-,31-17-;.
What are the key properties of CID 15974675?
CID 15974675 has a molecular weight of 637.64 g/mol, XLogP of 8.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15974675 is sourced from PubChem (CID 15974675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).