CID 157370279

C118H130F3Ir2N4O7S-3 — CID 157370279

IUPAC—
SMILESC.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1c[c-]c(-c2cc(CC(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(CC(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3c4ccccc4c4ccccc4c32)cc1CC(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3c4ccccc4c4ccccc4c32)cc1CC(C)(C)C.[Ir].[Ir]
InChIInChI=1S/C35H29NO.C35H28NO.2C22H30N.CHF3O3S.2CH4O.CH4.2Ir/c2*1-21-20-36-31(18-22(21)19-35(2,3)4)30-15-9-14-28-29-17-16-27-25-12-6-5-10-23(25)24-11-7-8-13-26(24)32(27)34(29)37-33(28)30;2*1-16-8-10-17(11-9-16)20-12-18(13-21(2,3)4)19(15-23-20)14-22(5,6)7;2-1(3,4)8(5,6)7;2*1-2;;;/h5-18,20H,19H2,1-4H3;5-14,16-18,20H,19H2,1-4H3;2*8-10,12,15H,13-14H2,1-7H3;(H,5,6,7);2*2H,1H3;1H4;;/q;3*-1;;;;;;/i2*1D3;2*1D3,14D2;;;;;;
InChIKeyRGRXTBQRLORPJL-LWXDQURYSA-N
MW2205.95 g/mol
LogP32.12
Rot. Bonds14

About CID 157370279

CID 157370279 (PubChem CID 157370279) has the molecular formula C118H130F3Ir2N4O7S-3 and a molecular weight of 2205.95 g/mol.

Molecular Properties

Compound NameCID 157370279
PubChem CID157370279
Molecular FormulaC118H130F3Ir2N4O7S-3
Molecular Weight2205.95 g/mol
Exact Mass2205.99
IUPAC Name—
SMILESC.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1c[c-]c(-c2cc(CC(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(CC(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3c4ccccc4c4ccccc4c32)cc1CC(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3c4ccccc4c4ccccc4c32)cc1CC(C)(C)C.[Ir].[Ir]
InChIInChI=1S/C35H29NO.C35H28NO.2C22H30N.CHF3O3S.2CH4O.CH4.2Ir/c2*1-21-20-36-31(18-22(21)19-35(2,3)4)30-15-9-14-28-29-17-16-27-25-12-6-5-10-23(25)24-11-7-8-13-26(24)32(27)34(29)37-33(28)30;2*1-16-8-10-17(11-9-16)20-12-18(13-21(2,3)4)19(15-23-20)14-22(5,6)7;2-1(3,4)8(5,6)7;2*1-2;;;/h5-18,20H,19H2,1-4H3;5-14,16-18,20H,19H2,1-4H3;2*8-10,12,15H,13-14H2,1-7H3;(H,5,6,7);2*2H,1H3;1H4;;/q;3*-1;;;;;;/i2*1D3;2*1D3,14D2;;;;;;
InChIKeyRGRXTBQRLORPJL-LWXDQURYSA-N
XLogP32.12
TPSA172.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002205.95
LogP ≤ 532.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

CID 161321855
CID 161321855
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-[3-(3-phenylphenyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156624458
CID 160588668
CID 160588668
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156624462
8-[4-(1,1-dideuterio-2-methylpropyl)-5-methyl-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 162235743
5-(1,1-dideuterio-2,2,3,3-tetramethylbutyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153286219
CID 158763389
CID 158763389
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium
CID 168829631
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168829909
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)
CID 158725607
CID 159253476
CID 159253476
CID 159547235
CID 159547235

Frequently Asked Questions

What is the IUPAC name of CID 157370279?
The IUPAC name of CID 157370279 (CID 157370279) is not available.
What is the SMILES notation for CID 157370279?
The canonical SMILES for CID 157370279 is C.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1c[c-]c(-c2cc(CC(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(CC(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3c4ccccc4c4ccccc4c32)cc1CC(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3c4ccccc4c4ccccc4c32)cc1CC(C)(C)C.[Ir].[Ir].
What is the InChIKey of CID 157370279?
The InChIKey is RGRXTBQRLORPJL-LWXDQURYSA-N. The full InChI is InChI=1S/C35H29NO.C35H28NO.2C22H30N.CHF3O3S.2CH4O.CH4.2Ir/c2*1-21-20-36-31(18-22(21)19-35(2,3)4)30-15-9-14-28-29-17-16-27-25-12-6-5-10-23(25)24-11-7-8-13-26(24)32(27)34(29)37-33(28)30;2*1-16-8-10-17(11-9-16)20-12-18(13-21(2,3)4)19(15-23-20)14-22(5,6)7;2-1(3,4)8(5,6)7;2*1-2;;;/h5-18,20H,19H2,1-4H3;5-14,16-18,20H,19H2,1-4H3;2*8-10,12,15H,13-14H2,1-7H3;(H,5,6,7);2*2H,1H3;1H4;;/q;3*-1;;;;;;/i2*1D3;2*1D3,14D2;;;;;;.
What are the key properties of CID 157370279?
CID 157370279 has a molecular weight of 2205.95 g/mol, XLogP of 32.12, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157370279 is sourced from PubChem (CID 157370279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).