8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid

C76H76F3Ir2N7O5S-4 — CID 161321964

IUPAC8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCO.CO.Cc1ccnc(-c2[c-]c3ccc(C)nc3c(C(C)(C)C)c2)c1.Cc1ccnc(-c2cc(C(C)(C)C)c3nc(C)ccc3c2)c1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H22N2.C20H21N2.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-13-8-9-21-18(10-13)16-11-15-7-6-14(2)22-19(15)17(12-16)20(3,4)5;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h6-12H,1-5H3;6-10,12H,1-5H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;
InChIKeyASEKMQUYXBLQAK-UHFFFAOYSA-N
MW1640.98 g/mol
LogP17.47
Rot. Bonds5

About 8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid

8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 161321964) has the molecular formula C76H76F3Ir2N7O5S-4 and a molecular weight of 1640.98 g/mol. Its IUPAC name is 8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Name8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID161321964
Molecular FormulaC76H76F3Ir2N7O5S-4
Molecular Weight1640.98 g/mol
Exact Mass1641.49
IUPAC Name8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCO.CO.Cc1ccnc(-c2[c-]c3ccc(C)nc3c(C(C)(C)C)c2)c1.Cc1ccnc(-c2cc(C(C)(C)C)c3nc(C)ccc3c2)c1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H22N2.C20H21N2.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-13-8-9-21-18(10-13)16-11-15-7-6-14(2)22-19(15)17(12-16)20(3,4)5;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h6-12H,1-5H3;6-10,12H,1-5H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;
InChIKeyASEKMQUYXBLQAK-UHFFFAOYSA-N
XLogP17.47
TPSA185.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.98
LogP ≤ 517.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5,15-Bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);ZINC
CID 139202285
5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
CID 126738788
5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
CID 126738806
2,5-Diphenylpyridine;bis(iridium);methane;methanol;tris(2-methyl-6-phenylpyridine);5-phenyl-2-phenylpyridine;trifluoromethanesulfonic acid
CID 157125486
Ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonate;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;tris(trimethyl-(6-phenyl-3-pyridinyl)germane)
CID 157168971
tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine
CID 157206841
Bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate
CID 157210910
Bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 157241541
4-Ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate
CID 157285121
10,10-Dimethyl-4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-[6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-3-pyridinyl]germane)
CID 157313370
Bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 157316043
Bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;tris(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 157316044

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of 8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid (CID 161321964) is 8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for 8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for 8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid is CO.CO.Cc1ccnc(-c2[c-]c3ccc(C)nc3c(C(C)(C)C)c2)c1.Cc1ccnc(-c2cc(C(C)(C)C)c3nc(C)ccc3c2)c1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is ASEKMQUYXBLQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2.C20H21N2.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-13-8-9-21-18(10-13)16-11-15-7-6-14(2)22-19(15)17(12-16)20(3,4)5;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h6-12H,1-5H3;6-10,12H,1-5H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;.
What are the key properties of 8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 1640.98 g/mol, XLogP of 17.47, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)quinoline;8-tert-butyl-2-methyl-6-(4-methyl-2-pyridinyl)-5H-quinolin-5-ide;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 161321964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).