2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium

C30H19F11IrN- — CID 155602182

IUPAC2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium
SMILESCc1cccc(C)c1-c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1-c1cc[c-]c(-c2ccccn2)c1.[Ir]
InChIInChI=1S/C30H19F11N.Ir/c1-17-7-5-8-18(2)25(17)23-16-21(26(31,32)27(33,34)28(35,36)29(37,38)30(39,40)41)12-13-22(23)19-9-6-10-20(15-19)24-11-3-4-14-42-24;/h3-9,11-16H,1-2H3;/q-1;
InChIKeyCFYVWCLQTQDIPS-UHFFFAOYSA-N
MW794.68 g/mol
LogP10.06
Rot. Bonds7

About 2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium

2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium (PubChem CID 155602182) has the molecular formula C30H19F11IrN- and a molecular weight of 794.68 g/mol. Its IUPAC name is 2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

Compound Name2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium
PubChem CID155602182
Molecular FormulaC30H19F11IrN-
Molecular Weight794.68 g/mol
Exact Mass795.10
IUPAC Name2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium
SMILESCc1cccc(C)c1-c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1-c1cc[c-]c(-c2ccccn2)c1.[Ir]
InChIInChI=1S/C30H19F11N.Ir/c1-17-7-5-8-18(2)25(17)23-16-21(26(31,32)27(33,34)28(35,36)29(37,38)30(39,40)41)12-13-22(23)19-9-6-10-20(15-19)24-11-3-4-14-42-24;/h3-9,11-16H,1-2H3;/q-1;
InChIKeyCFYVWCLQTQDIPS-UHFFFAOYSA-N
XLogP10.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.68
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 155602169
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
iridium;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(2-methylphenyl)pyridine
CID 166502338
2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine
CID 140790010
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213
2-[3-(3,5-difluorophenyl)benzene-6-id-1-yl]pyridine;iridium
CID 58658159
iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline
CID 171751607
2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;3-methyl-2-phenylpyridine
CID 153423506
2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140720975
iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
CID 168822117
2-[3-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)benzene-6-id-1-yl]pyridine;iridium;2-phenylpyridine
CID 153423280
CID 140756444
CID 140756444

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium?
The IUPAC name of 2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium (CID 155602182) is 2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium.
What is the SMILES notation for 2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium?
The canonical SMILES for 2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium is Cc1cccc(C)c1-c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1-c1cc[c-]c(-c2ccccn2)c1.[Ir].
What is the InChIKey of 2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium?
The InChIKey is CFYVWCLQTQDIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F11N.Ir/c1-17-7-5-8-18(2)25(17)23-16-21(26(31,32)27(33,34)28(35,36)29(37,38)30(39,40)41)12-13-22(23)19-9-6-10-20(15-19)24-11-3-4-14-42-24;/h3-9,11-16H,1-2H3;/q-1;.
What are the key properties of 2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium?
2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 794.68 g/mol, XLogP of 10.06, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,6-dimethylphenyl)-4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 155602182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).