CID 162245906

C86H64F20N20Pt4-12 — CID 162245906

IUPAC—
SMILESCC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CCc1ccnc(-c2[c-]cc(F)nc2F)c1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C13H11F2N2.C12H9F2N2.C11H7F2N2.4C10H8F3N3.C10H5F2N2.4Pt/c1-8(2)9-5-6-16-11(7-9)10-3-4-12(14)17-13(10)15;1-2-8-5-6-15-10(7-8)9-3-4-11(13)16-12(9)14;1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;4*1-15-6-14-16(7-15)9-4-2-8(3-5-9)10(11,12)13;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;/h4-8H,1-2H3;4-7H,2H2,1H3;3-6H,1H3;4*2-4,6-7H,1H3;1-3,5-6H;;;;/q3*-1;4*-2;-1;;;;
InChIKeyJIHRXNVSQXGQLU-UHFFFAOYSA-N
MW2537.87 g/mol
LogP20.15
Rot. Bonds10

About CID 162245906

CID 162245906 (PubChem CID 162245906) has the molecular formula C86H64F20N20Pt4-12 and a molecular weight of 2537.87 g/mol.

Molecular Properties

Compound NameCID 162245906
PubChem CID162245906
Molecular FormulaC86H64F20N20Pt4-12
Molecular Weight2537.87 g/mol
Exact Mass2536.40
IUPAC Name—
SMILESCC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CCc1ccnc(-c2[c-]cc(F)nc2F)c1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C13H11F2N2.C12H9F2N2.C11H7F2N2.4C10H8F3N3.C10H5F2N2.4Pt/c1-8(2)9-5-6-16-11(7-9)10-3-4-12(14)17-13(10)15;1-2-8-5-6-15-10(7-8)9-3-4-11(13)16-12(9)14;1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;4*1-15-6-14-16(7-15)9-4-2-8(3-5-9)10(11,12)13;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;/h4-8H,1-2H3;4-7H,2H2,1H3;3-6H,1H3;4*2-4,6-7H,1H3;1-3,5-6H;;;;/q3*-1;4*-2;-1;;;;
InChIKeyJIHRXNVSQXGQLU-UHFFFAOYSA-N
XLogP20.15
TPSA178.48 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002537.87
LogP ≤ 520.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 159165635
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CID 155790311
2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;bis(iridium)
CID 159075536
2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium
CID 177432309
4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;iridium
CID 58162269
tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);iridium(3+);bis(pyridine-2-carboxylic acid)
CID 159525328
4-ethyl-2-[4-(trifluoromethyl)phenyl]pyridine
CID 145238167
2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4-propan-2-ylpyridine;bis(iridium)
CID 159280645
2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+);propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide
CID 153420867
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3,5-di(propan-2-yl)phenyl]benzene-6-id-1-yl]pyridine;4-ethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(iridium);2-phenylpyridine
CID 159442519
bis(iridium);2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 160529922
8-(4-tert-butyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;pentakis((4-ethyl-6-phenyl-3-pyridinyl)-trimethylsilane);pentakis(iridium);8-[4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-(4-propan-2-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 163593436

Frequently Asked Questions

What is the IUPAC name of CID 162245906?
The IUPAC name of CID 162245906 (CID 162245906) is not available.
What is the SMILES notation for CID 162245906?
The canonical SMILES for CID 162245906 is CC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CCc1ccnc(-c2[c-]cc(F)nc2F)c1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of CID 162245906?
The InChIKey is JIHRXNVSQXGQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N2.C12H9F2N2.C11H7F2N2.4C10H8F3N3.C10H5F2N2.4Pt/c1-8(2)9-5-6-16-11(7-9)10-3-4-12(14)17-13(10)15;1-2-8-5-6-15-10(7-8)9-3-4-11(13)16-12(9)14;1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;4*1-15-6-14-16(7-15)9-4-2-8(3-5-9)10(11,12)13;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;/h4-8H,1-2H3;4-7H,2H2,1H3;3-6H,1H3;4*2-4,6-7H,1H3;1-3,5-6H;;;;/q3*-1;4*-2;-1;;;;.
What are the key properties of CID 162245906?
CID 162245906 has a molecular weight of 2537.87 g/mol, XLogP of 20.15, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162245906 is sourced from PubChem (CID 162245906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).