CID 58004297

C29H21F5N2Pt — CID 58004297

IUPAC—
SMILESCC1(C)c2[c-]c(ccc2)-c2[c-]c(c(F)c(C(F)(F)F)c2F)-c2cccc(n2)C(C)(C)c2cccc1n2.[Pt+2]
InChIInChI=1S/C29H21F5N2.Pt/c1-27(2)17-9-5-8-16(14-17)18-15-19(26(31)24(25(18)30)29(32,33)34)20-10-6-11-22(35-20)28(3,4)23-13-7-12-21(27)36-23;/h5-13H,1-4H3;/q-2;+2
InChIKeyCLLHWVSEAVTVRG-UHFFFAOYSA-N
MW687.57 g/mol
LogP7.67
Rot. Bonds

About CID 58004297

CID 58004297 (PubChem CID 58004297) has the molecular formula C29H21F5N2Pt and a molecular weight of 687.57 g/mol.

Molecular Properties

Compound NameCID 58004297
PubChem CID58004297
Molecular FormulaC29H21F5N2Pt
Molecular Weight687.57 g/mol
Exact Mass687.13
IUPAC Name—
SMILESCC1(C)c2[c-]c(ccc2)-c2[c-]c(c(F)c(C(F)(F)F)c2F)-c2cccc(n2)C(C)(C)c2cccc1n2.[Pt+2]
InChIInChI=1S/C29H21F5N2.Pt/c1-27(2)17-9-5-8-16(14-17)18-15-19(26(31)24(25(18)30)29(32,33)34)20-10-6-11-22(35-20)28(3,4)23-13-7-12-21(27)36-23;/h5-13H,1-4H3;/q-2;+2
InChIKeyCLLHWVSEAVTVRG-UHFFFAOYSA-N
XLogP7.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.57
LogP ≤ 57.67
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 58004297?
The IUPAC name of CID 58004297 (CID 58004297) is not available.
What is the SMILES notation for CID 58004297?
The canonical SMILES for CID 58004297 is CC1(C)c2[c-]c(ccc2)-c2[c-]c(c(F)c(C(F)(F)F)c2F)-c2cccc(n2)C(C)(C)c2cccc1n2.[Pt+2].
What is the InChIKey of CID 58004297?
The InChIKey is CLLHWVSEAVTVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5N2.Pt/c1-27(2)17-9-5-8-16(14-17)18-15-19(26(31)24(25(18)30)29(32,33)34)20-10-6-11-22(35-20)28(3,4)23-13-7-12-21(27)36-23;/h5-13H,1-4H3;/q-2;+2.
What are the key properties of CID 58004297?
CID 58004297 has a molecular weight of 687.57 g/mol, XLogP of 7.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58004297 is sourced from PubChem (CID 58004297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).