CID 58620922

C27H12F10N2O3Pt — CID 58620922

IUPAC—
SMILESCC1(C)c2cccc(n2)Oc2[c-]c(c(F)c(C(F)(F)F)c2F)Oc2cccc(n2)Oc2[c-]c1c(F)c(C(F)(F)F)c2F.[Pt+2]
InChIInChI=1S/C27H12F10N2O3.Pt/c1-25(2)11-9-12(22(29)19(21(11)28)26(32,33)34)40-17-7-4-8-18(39-17)42-14-10-13(41-16-6-3-5-15(25)38-16)23(30)20(24(14)31)27(35,36)37;/h3-8H,1-2H3;/q-2;+2
InChIKeyLCSGAAKFMWJIBF-UHFFFAOYSA-N
MW797.46 g/mol
LogP8.68
Rot. Bonds

About CID 58620922

CID 58620922 (PubChem CID 58620922) has the molecular formula C27H12F10N2O3Pt and a molecular weight of 797.46 g/mol.

Molecular Properties

Compound NameCID 58620922
PubChem CID58620922
Molecular FormulaC27H12F10N2O3Pt
Molecular Weight797.46 g/mol
Exact Mass797.03
IUPAC Name—
SMILESCC1(C)c2cccc(n2)Oc2[c-]c(c(F)c(C(F)(F)F)c2F)Oc2cccc(n2)Oc2[c-]c1c(F)c(C(F)(F)F)c2F.[Pt+2]
InChIInChI=1S/C27H12F10N2O3.Pt/c1-25(2)11-9-12(22(29)19(21(11)28)26(32,33)34)40-17-7-4-8-18(39-17)42-14-10-13(41-16-6-3-5-15(25)38-16)23(30)20(24(14)31)27(35,36)37;/h3-8H,1-2H3;/q-2;+2
InChIKeyLCSGAAKFMWJIBF-UHFFFAOYSA-N
XLogP8.68
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.46
LogP ≤ 58.68
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 58620922?
The IUPAC name of CID 58620922 (CID 58620922) is not available.
What is the SMILES notation for CID 58620922?
The canonical SMILES for CID 58620922 is CC1(C)c2cccc(n2)Oc2[c-]c(c(F)c(C(F)(F)F)c2F)Oc2cccc(n2)Oc2[c-]c1c(F)c(C(F)(F)F)c2F.[Pt+2].
What is the InChIKey of CID 58620922?
The InChIKey is LCSGAAKFMWJIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12F10N2O3.Pt/c1-25(2)11-9-12(22(29)19(21(11)28)26(32,33)34)40-17-7-4-8-18(39-17)42-14-10-13(41-16-6-3-5-15(25)38-16)23(30)20(24(14)31)27(35,36)37;/h3-8H,1-2H3;/q-2;+2.
What are the key properties of CID 58620922?
CID 58620922 has a molecular weight of 797.46 g/mol, XLogP of 8.68, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58620922 is sourced from PubChem (CID 58620922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).