CID 159165635

C122H80F16N24Pt4-12 — CID 159165635

IUPAC—
SMILESCC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CCc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)c(F)n1.Fc1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)c(F)n1.Fc1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)c(F)n1.Fc1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)c(F)n1.[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/4C19H12F2N4.C13H11F2N2.C12H9F2N2.C11H7F2N2.C10H5F2N2.4Pt/c4*20-17-12-11-16(18(21)22-17)25-13-24(15-9-5-2-6-10-15)19(23-25)14-7-3-1-4-8-14;1-8(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;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;/h4*1-10,12-13H;4-8H,1-2H3;4-7H,2H2,1H3;3-6H,1H3;1-3,5-6H;;;;/q4*-2;4*-1;;;;
InChIKeyLBVMHZLGZDSCRV-UHFFFAOYSA-N
MW2966.43 g/mol
LogP26.74
Rot. Bonds18

About CID 159165635

CID 159165635 (PubChem CID 159165635) has the molecular formula C122H80F16N24Pt4-12 and a molecular weight of 2966.43 g/mol.

Molecular Properties

Compound NameCID 159165635
PubChem CID159165635
Molecular FormulaC122H80F16N24Pt4-12
Molecular Weight2966.43 g/mol
Exact Mass2964.54
IUPAC Name—
SMILESCC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CCc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)c(F)n1.Fc1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)c(F)n1.Fc1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)c(F)n1.Fc1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)c(F)n1.[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/4C19H12F2N4.C13H11F2N2.C12H9F2N2.C11H7F2N2.C10H5F2N2.4Pt/c4*20-17-12-11-16(18(21)22-17)25-13-24(15-9-5-2-6-10-15)19(23-25)14-7-3-1-4-8-14;1-8(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;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;/h4*1-10,12-13H;4-8H,1-2H3;4-7H,2H2,1H3;3-6H,1H3;1-3,5-6H;;;;/q4*-2;4*-1;;;;
InChIKeyLBVMHZLGZDSCRV-UHFFFAOYSA-N
XLogP26.74
TPSA230.04 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002966.43
LogP ≤ 526.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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

CID 162245906
CID 162245906
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
CID 155790311
CID 155790311
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
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
2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4-propan-2-ylpyridine;bis(iridium)
CID 159280645
4-ethyl-2-phenylpyridine;fluoroform;iridium
CID 174671800
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
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
2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;3-(2,6-diphenylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 58162931
4,5-dimethyl-2-phenylpyridine;4-(4-ethylphenyl)-2-phenylpyridine;decakis(iridium);4-(4-methylphenyl)-2-phenylpyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;4-[4-(2-methylpropyl)phenyl]-2-phenylpyridine;hexakis(4-phenyl-2-phenylpyridine);2-phenyl-4-(4-propan-2-ylphenyl)pyridine;2-phenyl-4-propan-2-ylpyridine;2-phenyl-5-propan-2-ylpyridine;tetrakis(2-phenylpyridine)
CID 158178446

Frequently Asked Questions

What is the IUPAC name of CID 159165635?
The IUPAC name of CID 159165635 (CID 159165635) is not available.
What is the SMILES notation for CID 159165635?
The canonical SMILES for CID 159165635 is CC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CCc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)c(F)n1.Fc1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)c(F)n1.Fc1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)c(F)n1.Fc1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)c(F)n1.[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of CID 159165635?
The InChIKey is LBVMHZLGZDSCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H12F2N4.C13H11F2N2.C12H9F2N2.C11H7F2N2.C10H5F2N2.4Pt/c4*20-17-12-11-16(18(21)22-17)25-13-24(15-9-5-2-6-10-15)19(23-25)14-7-3-1-4-8-14;1-8(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;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;/h4*1-10,12-13H;4-8H,1-2H3;4-7H,2H2,1H3;3-6H,1H3;1-3,5-6H;;;;/q4*-2;4*-1;;;;.
What are the key properties of CID 159165635?
CID 159165635 has a molecular weight of 2966.43 g/mol, XLogP of 26.74, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159165635 is sourced from PubChem (CID 159165635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).