CID 171051642

C44H23F3N2O2Pt — CID 171051642

IUPAC—
SMILESFC(F)=C(F)c1ccc(-c2ccc3ccc4c(ccc5oc6c(-c7ccccn7)[c-]c(Oc7[c-]c(-c8ccccn8)ccc7)cc6c54)c3c2)cc1.[Pt+2]
InChIInChI=1S/C44H23F3N2O2.Pt/c45-42(44(46)47)28-13-10-26(11-14-28)29-15-12-27-16-17-34-33(35(27)23-29)18-19-40-41(34)37-25-32(24-36(43(37)51-40)39-9-2-4-21-49-39)50-31-7-5-6-30(22-31)38-8-1-3-20-48-38;/h1-21,23,25H;/q-2;+2
InChIKeyWJZBVAWMJWUOIA-UHFFFAOYSA-N
MW863.75 g/mol
LogP12.61
Rot. Bonds6

About CID 171051642

CID 171051642 (PubChem CID 171051642) has the molecular formula C44H23F3N2O2Pt and a molecular weight of 863.75 g/mol.

Molecular Properties

Compound NameCID 171051642
PubChem CID171051642
Molecular FormulaC44H23F3N2O2Pt
Molecular Weight863.75 g/mol
Exact Mass863.14
IUPAC Name—
SMILESFC(F)=C(F)c1ccc(-c2ccc3ccc4c(ccc5oc6c(-c7ccccn7)[c-]c(Oc7[c-]c(-c8ccccn8)ccc7)cc6c54)c3c2)cc1.[Pt+2]
InChIInChI=1S/C44H23F3N2O2.Pt/c45-42(44(46)47)28-13-10-26(11-14-28)29-15-12-27-16-17-34-33(35(27)23-29)18-19-40-41(34)37-25-32(24-36(43(37)51-40)39-9-2-4-21-49-39)50-31-7-5-6-30(22-31)38-8-1-3-20-48-38;/h1-21,23,25H;/q-2;+2
InChIKeyWJZBVAWMJWUOIA-UHFFFAOYSA-N
XLogP12.61
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.75
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 164721118
2-[3-[6-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-9-[4-(1,2,2-trifluoroethenyl)phenyl]-5H-naphtho[2,1-b][1]benzofuran-5-id-4-yl]benzene-2-id-1-yl]pyridine;platinum(2+)
CID 171051644
CID 176823756
CID 176823756
2-[3-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]pyridine;palladium(2+)
CID 162451616
platinum(2+);1-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-7-tetraphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 164939637
platinum(2+);3-[3-[(3-pyridin-2-yl-2H-naphthalen-2-id-1-yl)oxy]benzene-2-id-1-yl]isoquinoline
CID 153428922
CID 171051732
CID 171051732
4-tert-butyl-2-[3-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]pyridine;platinum(2+)
CID 153429120
2-[7-dibenzofuran-3-yl-2-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]benzene-2-id-1-yl]oxy-3H-dibenzofuran-3-id-4-yl]-1-(2-phenylphenyl)benzimidazole;platinum(2+)
CID 170543560
7-pyridin-2-yl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-ol
CID 153291342
platinum(2+);1-[3-[(3-pyridin-2-yl-2H-naphthalen-2-id-1-yl)oxy]benzene-2-id-1-yl]isoquinoline
CID 153429196
CID 164721112
CID 164721112

Frequently Asked Questions

What is the IUPAC name of CID 171051642?
The IUPAC name of CID 171051642 (CID 171051642) is not available.
What is the SMILES notation for CID 171051642?
The canonical SMILES for CID 171051642 is FC(F)=C(F)c1ccc(-c2ccc3ccc4c(ccc5oc6c(-c7ccccn7)[c-]c(Oc7[c-]c(-c8ccccn8)ccc7)cc6c54)c3c2)cc1.[Pt+2].
What is the InChIKey of CID 171051642?
The InChIKey is WJZBVAWMJWUOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23F3N2O2.Pt/c45-42(44(46)47)28-13-10-26(11-14-28)29-15-12-27-16-17-34-33(35(27)23-29)18-19-40-41(34)37-25-32(24-36(43(37)51-40)39-9-2-4-21-49-39)50-31-7-5-6-30(22-31)38-8-1-3-20-48-38;/h1-21,23,25H;/q-2;+2.
What are the key properties of CID 171051642?
CID 171051642 has a molecular weight of 863.75 g/mol, XLogP of 12.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171051642 is sourced from PubChem (CID 171051642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).