CID 58444857

C37H34F3N5Pt — CID 58444857

IUPAC—
SMILESCc1cc2nc(c1)C(C)(C)c1cc(N(C)C)cc(n1)-n1[c-]c3c(cccc3c1C(F)(F)F)C(C)(C)c1cccc3c(C)n-2[c-]c13.[Pt+2]
InChIInChI=1S/C37H34F3N5.Pt/c1-21-15-30-36(5,6)31-17-23(43(7)8)18-33(42-31)45-20-27-25(34(45)37(38,39)40)12-10-14-29(27)35(3,4)28-13-9-11-24-22(2)44(19-26(24)28)32(16-21)41-30;/h9-18H,1-8H3;/q-2;+2
InChIKeyAKWBNMHWFIKVLQ-UHFFFAOYSA-N
MW800.79 g/mol
LogP8.63
Rot. Bonds1

About CID 58444857

CID 58444857 (PubChem CID 58444857) has the molecular formula C37H34F3N5Pt and a molecular weight of 800.79 g/mol.

Molecular Properties

Compound NameCID 58444857
PubChem CID58444857
Molecular FormulaC37H34F3N5Pt
Molecular Weight800.79 g/mol
Exact Mass800.24
IUPAC Name—
SMILESCc1cc2nc(c1)C(C)(C)c1cc(N(C)C)cc(n1)-n1[c-]c3c(cccc3c1C(F)(F)F)C(C)(C)c1cccc3c(C)n-2[c-]c13.[Pt+2]
InChIInChI=1S/C37H34F3N5.Pt/c1-21-15-30-36(5,6)31-17-23(43(7)8)18-33(42-31)45-20-27-25(34(45)37(38,39)40)12-10-14-29(27)35(3,4)28-13-9-11-24-22(2)44(19-26(24)28)32(16-21)41-30;/h9-18H,1-8H3;/q-2;+2
InChIKeyAKWBNMHWFIKVLQ-UHFFFAOYSA-N
XLogP8.63
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.79
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 58444857?
The IUPAC name of CID 58444857 (CID 58444857) is not available.
What is the SMILES notation for CID 58444857?
The canonical SMILES for CID 58444857 is Cc1cc2nc(c1)C(C)(C)c1cc(N(C)C)cc(n1)-n1[c-]c3c(cccc3c1C(F)(F)F)C(C)(C)c1cccc3c(C)n-2[c-]c13.[Pt+2].
What is the InChIKey of CID 58444857?
The InChIKey is AKWBNMHWFIKVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N5.Pt/c1-21-15-30-36(5,6)31-17-23(43(7)8)18-33(42-31)45-20-27-25(34(45)37(38,39)40)12-10-14-29(27)35(3,4)28-13-9-11-24-22(2)44(19-26(24)28)32(16-21)41-30;/h9-18H,1-8H3;/q-2;+2.
What are the key properties of CID 58444857?
CID 58444857 has a molecular weight of 800.79 g/mol, XLogP of 8.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58444857 is sourced from PubChem (CID 58444857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).