CID 58004377

C32H25F5N2Pt — CID 58004377

IUPAC—
SMILESCC(C)(c1ccc2c(n1)-c1[c-]c3c(cc1C2(C)C)C(C)(C)c1cccnc1-3)c1[c-]cc(F)c(C(F)(F)F)c1F.[Pt+2]
InChIInChI=1S/C32H25F5N2.Pt/c1-29(2)19-8-7-13-38-27(19)16-14-17-22(15-21(16)29)30(3,4)20-10-12-24(39-28(17)20)31(5,6)18-9-11-23(33)25(26(18)34)32(35,36)37;/h7-8,10-13,15H,1-6H3;/q-2;+2
InChIKeyYRCDWQQRJMSUJM-UHFFFAOYSA-N
MW727.63 g/mol
LogP8.31
Rot. Bonds2

About CID 58004377

CID 58004377 (PubChem CID 58004377) has the molecular formula C32H25F5N2Pt and a molecular weight of 727.63 g/mol.

Molecular Properties

Compound NameCID 58004377
PubChem CID58004377
Molecular FormulaC32H25F5N2Pt
Molecular Weight727.63 g/mol
Exact Mass727.16
IUPAC Name—
SMILESCC(C)(c1ccc2c(n1)-c1[c-]c3c(cc1C2(C)C)C(C)(C)c1cccnc1-3)c1[c-]cc(F)c(C(F)(F)F)c1F.[Pt+2]
InChIInChI=1S/C32H25F5N2.Pt/c1-29(2)19-8-7-13-38-27(19)16-14-17-22(15-21(16)29)30(3,4)20-10-12-24(39-28(17)20)31(5,6)18-9-11-23(33)25(26(18)34)32(35,36)37;/h7-8,10-13,15H,1-6H3;/q-2;+2
InChIKeyYRCDWQQRJMSUJM-UHFFFAOYSA-N
XLogP8.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.63
LogP ≤ 58.31
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 58004377?
The IUPAC name of CID 58004377 (CID 58004377) is not available.
What is the SMILES notation for CID 58004377?
The canonical SMILES for CID 58004377 is CC(C)(c1ccc2c(n1)-c1[c-]c3c(cc1C2(C)C)C(C)(C)c1cccnc1-3)c1[c-]cc(F)c(C(F)(F)F)c1F.[Pt+2].
What is the InChIKey of CID 58004377?
The InChIKey is YRCDWQQRJMSUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F5N2.Pt/c1-29(2)19-8-7-13-38-27(19)16-14-17-22(15-21(16)29)30(3,4)20-10-12-24(39-28(17)20)31(5,6)18-9-11-23(33)25(26(18)34)32(35,36)37;/h7-8,10-13,15H,1-6H3;/q-2;+2.
What are the key properties of CID 58004377?
CID 58004377 has a molecular weight of 727.63 g/mol, XLogP of 8.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58004377 is sourced from PubChem (CID 58004377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).