2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid

C95H96F3Ir2N10O5S-3 — CID 158347911

IUPAC2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4ccccc4)nc3)n2)cc1.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C34H34N4.C34H33N4.2C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2-1(3,4)8(5,6)7;2*1-2;;/h7-22H,1-6H3;7-10,12-22H,1-6H3;2*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;
InChIKeyPNMFWRPXPZBIFT-UHFFFAOYSA-N
MW1931.37 g/mol
LogP22.18
Rot. Bonds10

About 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid

2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 158347911) has the molecular formula C95H96F3Ir2N10O5S-3 and a molecular weight of 1931.37 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID158347911
Molecular FormulaC95H96F3Ir2N10O5S-3
Molecular Weight1931.37 g/mol
Exact Mass1931.65
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4ccccc4)nc3)n2)cc1.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C34H34N4.C34H33N4.2C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2-1(3,4)8(5,6)7;2*1-2;;/h7-22H,1-6H3;7-10,12-22H,1-6H3;2*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;
InChIKeyPNMFWRPXPZBIFT-UHFFFAOYSA-N
XLogP22.18
TPSA223.73 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001931.37
LogP ≤ 522.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid with MolForge

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Related Compounds

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
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
5,6-Diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine
CID 157378565
2,4-Bis(4-tert-butylphenyl)-6-[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-ide-1-carbonitrile;2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2,4-bis(6-butyl-3-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2-methylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(5-methylpyrimidin-2-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;hexakis(iridium)
CID 157385460
5-(2,6-Dimethylphenyl)-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;tris(5-(2,6-dimethylphenyl)-2-phenylpyridine);2,4-diphenyl-6-[6-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;2-[3-(3-hexylphenyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine;tris(iridium)
CID 157396470
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 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid (CID 158347911) is 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4ccccc4)nc3)n2)cc1.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is PNMFWRPXPZBIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4.C34H33N4.2C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2-1(3,4)8(5,6)7;2*1-2;;/h7-22H,1-6H3;7-10,12-22H,1-6H3;2*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid?
2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 1931.37 g/mol, XLogP of 22.18, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 158347911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).