bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium

C30H22F12IrN2-4 — CID 59005636

IUPACbis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium
SMILESCc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.Cc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.[CH3-].[CH3-].[Ir]
InChIInChI=1S/2C14H8F6N.2CH3.Ir/c2*1-8-2-3-21-12(4-8)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20;;;/h2*2-5,7H,1H3;2*1H3;/q4*-1;
InChIKeyVIUJXUPJTHRJJU-UHFFFAOYSA-N
MW830.71 g/mol
LogP10.69
Rot. Bonds2

About bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium

bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium (PubChem CID 59005636) has the molecular formula C30H22F12IrN2-4 and a molecular weight of 830.71 g/mol. Its IUPAC name is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium.

Molecular Properties

Compound Namebis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium
PubChem CID59005636
Molecular FormulaC30H22F12IrN2-4
Molecular Weight830.71 g/mol
Exact Mass831.12
IUPAC Namebis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium
SMILESCc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.Cc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.[CH3-].[CH3-].[Ir]
InChIInChI=1S/2C14H8F6N.2CH3.Ir/c2*1-8-2-3-21-12(4-8)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20;;;/h2*2-5,7H,1H3;2*1H3;/q4*-1;
InChIKeyVIUJXUPJTHRJJU-UHFFFAOYSA-N
XLogP10.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.71
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5'-Dimethyl-2,2'-bipyridyl
CID 15664
4,4'-Dimethyl-2,2'-bipyridine
CID 14338
2,3'-Bipyridine
CID 11389
2,4'-Bipyridine
CID 68488
Anabasamine
CID 161313
1-(2-Pyridyl)-2-(3-pyridyl)-ethylene
CID 5374801
trans-2,4'-Vinylenedipyridine
CID 6303920
Anabasamine hydrochloride
CID 438950
2-(2-(3-Pyridinyl)ethyl)pyridine
CID 248743
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
1,1'-Diheptyl-4,4'-bipyridinium
CID 80263
4,4'-Di-tert-butyl-2,2'-bipyridyl
CID 4249187

Frequently Asked Questions

What is the IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium?
The IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium (CID 59005636) is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium.
What is the SMILES notation for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium?
The canonical SMILES for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium is Cc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.Cc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.[CH3-].[CH3-].[Ir].
What is the InChIKey of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium?
The InChIKey is VIUJXUPJTHRJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H8F6N.2CH3.Ir/c2*1-8-2-3-21-12(4-8)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20;;;/h2*2-5,7H,1H3;2*1H3;/q4*-1;.
What are the key properties of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium?
bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium has a molecular weight of 830.71 g/mol, XLogP of 10.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium is sourced from PubChem (CID 59005636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).