CID 58004249

C36H40N2Pt — CID 58004249

IUPAC—
SMILESCC(C)(C)c1cc2[c-]c(c1)C(C)(C)c1[c-]c(cc(C(C)(C)C)c1)C(C)(C)c1cccc(n1)-c1cccc-2n1.[Pt+2]
InChIInChI=1S/C36H40N2.Pt/c1-33(2,3)24-17-23-18-26(19-24)35(7,8)27-20-25(34(4,5)6)21-28(22-27)36(9,10)32-16-12-15-31(38-32)30-14-11-13-29(23)37-30;/h11-17,19-21H,1-10H3;/q-2;+2
InChIKeyBBTQXNUVIHMBID-UHFFFAOYSA-N
MW695.81 g/mol
LogP8.97
Rot. Bonds

About CID 58004249

CID 58004249 (PubChem CID 58004249) has the molecular formula C36H40N2Pt and a molecular weight of 695.81 g/mol.

Molecular Properties

Compound NameCID 58004249
PubChem CID58004249
Molecular FormulaC36H40N2Pt
Molecular Weight695.81 g/mol
Exact Mass695.28
IUPAC Name—
SMILESCC(C)(C)c1cc2[c-]c(c1)C(C)(C)c1[c-]c(cc(C(C)(C)C)c1)C(C)(C)c1cccc(n1)-c1cccc-2n1.[Pt+2]
InChIInChI=1S/C36H40N2.Pt/c1-33(2,3)24-17-23-18-26(19-24)35(7,8)27-20-25(34(4,5)6)21-28(22-27)36(9,10)32-16-12-15-31(38-32)30-14-11-13-29(23)37-30;/h11-17,19-21H,1-10H3;/q-2;+2
InChIKeyBBTQXNUVIHMBID-UHFFFAOYSA-N
XLogP8.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.81
LogP ≤ 58.97
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 58004249?
The IUPAC name of CID 58004249 (CID 58004249) is not available.
What is the SMILES notation for CID 58004249?
The canonical SMILES for CID 58004249 is CC(C)(C)c1cc2[c-]c(c1)C(C)(C)c1[c-]c(cc(C(C)(C)C)c1)C(C)(C)c1cccc(n1)-c1cccc-2n1.[Pt+2].
What is the InChIKey of CID 58004249?
The InChIKey is BBTQXNUVIHMBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2.Pt/c1-33(2,3)24-17-23-18-26(19-24)35(7,8)27-20-25(34(4,5)6)21-28(22-27)36(9,10)32-16-12-15-31(38-32)30-14-11-13-29(23)37-30;/h11-17,19-21H,1-10H3;/q-2;+2.
What are the key properties of CID 58004249?
CID 58004249 has a molecular weight of 695.81 g/mol, XLogP of 8.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58004249 is sourced from PubChem (CID 58004249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).