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)

C49H59F3Ge2Ir2N3O5S-3 — CID 157313370

IUPAC10,10-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)
SMILESCO.CO.O=S(=O)(O)C(F)(F)F.[2H]c1[c-]c(-c2cc3c(cn2)CC2CC3C2(C)C)c([2H])c([2H])c1[2H].[2H]c1[c-]c(-c2ccc([Ge](C)(C)C)cn2)c([2H])c([2H])c1[2H].[2H]c1[c-]c(-c2ccc([Ge](C)(C)C)cn2)c([2H])c([2H])c1[2H].[Ir].[Ir]
InChIInChI=1S/C18H18N.2C14H16GeN.CHF3O3S.2CH4O.2Ir/c1-18(2)14-8-13-11-19-17(10-15(13)16(18)9-14)12-6-4-3-5-7-12;2*1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;2-1(3,4)8(5,6)7;2*1-2;;/h3-6,10-11,14,16H,8-9H2,1-2H3;2*4-7,9-11H,1-3H3;(H,5,6,7);2*2H,1H3;;/q3*-1;;;;;/i3D,4D,5D,6D;2*4D,5D,6D,7D;;;;;
InChIKeyMAOOPBQCMSEPSN-ZAANZKMSSA-N
MW1400.82 g/mol
LogP10.03
Rot. Bonds5

About 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)

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) (PubChem CID 157313370) has the molecular formula C49H59F3Ge2Ir2N3O5S-3 and a molecular weight of 1400.82 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name10,10-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)
PubChem CID157313370
Molecular FormulaC49H59F3Ge2Ir2N3O5S-3
Molecular Weight1400.82 g/mol
Exact Mass1404.26
IUPAC Name10,10-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)
SMILESCO.CO.O=S(=O)(O)C(F)(F)F.[2H]c1[c-]c(-c2cc3c(cn2)CC2CC3C2(C)C)c([2H])c([2H])c1[2H].[2H]c1[c-]c(-c2ccc([Ge](C)(C)C)cn2)c([2H])c([2H])c1[2H].[2H]c1[c-]c(-c2ccc([Ge](C)(C)C)cn2)c([2H])c([2H])c1[2H].[Ir].[Ir]
InChIInChI=1S/C18H18N.2C14H16GeN.CHF3O3S.2CH4O.2Ir/c1-18(2)14-8-13-11-19-17(10-15(13)16(18)9-14)12-6-4-3-5-7-12;2*1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;2-1(3,4)8(5,6)7;2*1-2;;/h3-6,10-11,14,16H,8-9H2,1-2H3;2*4-7,9-11H,1-3H3;(H,5,6,7);2*2H,1H3;;/q3*-1;;;;;/i3D,4D,5D,6D;2*4D,5D,6D,7D;;;;;
InChIKeyMAOOPBQCMSEPSN-ZAANZKMSSA-N
XLogP10.03
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001400.82
LogP ≤ 510.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze 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) with MolForge

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Related Compounds

bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate)
CID 139150038
2,5-Diphenylpyridine;bis(iridium);methane;methanol;tris(2-methyl-6-phenylpyridine);5-phenyl-2-phenylpyridine;trifluoromethanesulfonic acid
CID 157125486
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
4-ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;5-ethyl-6-phenyl-3-phenyl-2H-pyridin-2-ide;bis(iridium);methanol;trifluoromethanesulfonate
CID 157240047
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
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
carbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid
CID 157444942
bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid
CID 157469812
Ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonate;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane;trimethyl-[6-(3-phenylphenyl)-3-pyridinyl]germane
CID 157569605

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CO.CO.O=S(=O)(O)C(F)(F)F.[2H]c1[c-]c(-c2cc3c(cn2)CC2CC3C2(C)C)c([2H])c([2H])c1[2H].[2H]c1[c-]c(-c2ccc([Ge](C)(C)C)cn2)c([2H])c([2H])c1[2H].[2H]c1[c-]c(-c2ccc([Ge](C)(C)C)cn2)c([2H])c([2H])c1[2H].[Ir].[Ir].
What is the InChIKey of 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)?
The InChIKey is MAOOPBQCMSEPSN-ZAANZKMSSA-N. The full InChI is InChI=1S/C18H18N.2C14H16GeN.CHF3O3S.2CH4O.2Ir/c1-18(2)14-8-13-11-19-17(10-15(13)16(18)9-14)12-6-4-3-5-7-12;2*1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;2-1(3,4)8(5,6)7;2*1-2;;/h3-6,10-11,14,16H,8-9H2,1-2H3;2*4-7,9-11H,1-3H3;(H,5,6,7);2*2H,1H3;;/q3*-1;;;;;/i3D,4D,5D,6D;2*4D,5D,6D,7D;;;;;.
What are the key properties of 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)?
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) has a molecular weight of 1400.82 g/mol, XLogP of 10.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 157313370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).