2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline

C46H35F3Ir2N3-3 — CID 158055080

IUPAC2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
SMILESCC(C)(C)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1cc[c-]c(-c2ccc3ccccc3n2)c1.[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C16H9F3N.C15H10N.C15H16N.2Ir/c17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;;/h1-4,6-10H;1-7,9-11H;4-7,9-11H,1-3H3;;/q3*-1;;
InChIKeyPBSGWNNUUCBOAT-UHFFFAOYSA-N
MW1071.23 g/mol
LogP12.26
Rot. Bonds3

About 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline

2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline (PubChem CID 158055080) has the molecular formula C46H35F3Ir2N3-3 and a molecular weight of 1071.23 g/mol. Its IUPAC name is 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline.

Molecular Properties

Compound Name2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
PubChem CID158055080
Molecular FormulaC46H35F3Ir2N3-3
Molecular Weight1071.23 g/mol
Exact Mass1072.21
IUPAC Name2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
SMILESCC(C)(C)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1cc[c-]c(-c2ccc3ccccc3n2)c1.[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C16H9F3N.C15H10N.C15H16N.2Ir/c17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;;/h1-4,6-10H;1-7,9-11H;4-7,9-11H,1-3H3;;/q3*-1;;
InChIKeyPBSGWNNUUCBOAT-UHFFFAOYSA-N
XLogP12.26
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.23
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Isoquinolin-3-ylquinoline
CID 620696
8-fluoro-5-(4-fluorophenyl)-2-(4-quinolin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 13900391
4-(3,3-Dimethyl-6-(4-pyridinyl)-2,3-dihydro-1H-indol-1-yl)-7-fluoro-3-methyl-2-(2-pyridinyl)quinoline
CID 50940108
8-fluoro-2-methyl-5-(2-(pyridin-2-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54579956
8-fluoro-2-methyl-5-(2-(pyridin-4-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54580942
8-fluoro-2-methyl-5-(2-(6-methylpyridin-3-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54585846
8-fluoro-2-methyl-5-(2-(pyridin-3-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54586813
Qiemztyffiserp-uhfffaoysa-
CID 10508981
1H-Pyrido(4,3-b)indole, 2,3,4,5-tetrahydro-2-cyclohexyl-5-(2-(6-methyl-3-pyridyl)ethyl)-
CID 209876
4,7-Dimethylpyrido[2,3-c]carbazol-4-ium
CID 5015534
Quinlobelane
CID 46890995
8-fluoro-5-(4-fluorophenyl)-2-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 54581846

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline (CID 158055080) is 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline.
What is the SMILES notation for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The canonical SMILES for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline is CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.FC(F)(F)c1cc[c-]c(-c2ccc3ccccc3n2)c1.[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
The InChIKey is PBSGWNNUUCBOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N.C15H10N.C15H16N.2Ir/c17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;;/h1-4,6-10H;1-7,9-11H;4-7,9-11H,1-3H3;;/q3*-1;;.
What are the key properties of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline?
2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline has a molecular weight of 1071.23 g/mol, XLogP of 12.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline is sourced from PubChem (CID 158055080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).