2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole

C38H31F3IrN2O2-2 — CID 153493074

IUPAC2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole
SMILESCCCCOc1cccc2c1C(C)(C)c1c(-c3ccccn3)[c-]ccc1-2.FC(F)(F)c1c[c-]c(-c2noc3ccccc23)cc1.[Ir]
InChIInChI=1S/C24H24NO.C14H7F3NO.Ir/c1-4-5-16-26-21-14-9-11-18-17-10-8-12-19(20-13-6-7-15-25-20)22(17)24(2,3)23(18)21;15-14(16,17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)19-18-13;/h6-11,13-15H,4-5,16H2,1-3H3;1-5,7-8H;/q2*-1;
InChIKeyXRBBYNBNJQHJNH-UHFFFAOYSA-N
MW796.89 g/mol
LogP10.35
Rot. Bonds6

About 2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole

2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole (PubChem CID 153493074) has the molecular formula C38H31F3IrN2O2-2 and a molecular weight of 796.89 g/mol. Its IUPAC name is 2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole
PubChem CID153493074
Molecular FormulaC38H31F3IrN2O2-2
Molecular Weight796.89 g/mol
Exact Mass797.20
IUPAC Name2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole
SMILESCCCCOc1cccc2c1C(C)(C)c1c(-c3ccccn3)[c-]ccc1-2.FC(F)(F)c1c[c-]c(-c2noc3ccccc23)cc1.[Ir]
InChIInChI=1S/C24H24NO.C14H7F3NO.Ir/c1-4-5-16-26-21-14-9-11-18-17-10-8-12-19(20-13-6-7-15-25-20)22(17)24(2,3)23(18)21;15-14(16,17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)19-18-13;/h6-11,13-15H,4-5,16H2,1-3H3;1-5,7-8H;/q2*-1;
InChIKeyXRBBYNBNJQHJNH-UHFFFAOYSA-N
XLogP10.35
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.89
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-Fluoro-5-(trifluoromethyl)pyridin-2-yl]oxy-3-methyl-1,2-benzoxazole
CID 14771602
6-Fluoro-3-[1-[3-(5-methoxyindol-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole
CID 19420328
6-Fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 21960058
1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58019020
2-(1,2-Benzoxazol-3-yl)-3-methyl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide
CID 66885715
6-Fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole
CID 67801417
3-(5-Fluoro-2-methoxyphenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 89478641
3-(4-Fluoro-2-methoxyphenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 89478708
3-(4-Fluorophenyl)-7-(4-methoxy-3-pyridinyl)-1,2-benzoxazole
CID 89478777
6-(7-ethyl-6-methylfuro[3,2-c]pyridin-2-yl)-7-(4-fluoro-5-methoxy-3-methylidene-1H-isoindol-2-yl)-6-methylheptan-2-one
CID 91276942
3-[(4-Methoxypyridin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161862
3-[(3-Methylpyridin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161871

Frequently Asked Questions

What is the IUPAC name of 2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole?
The IUPAC name of 2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole (CID 153493074) is 2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole.
What is the SMILES notation for 2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole?
The canonical SMILES for 2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole is CCCCOc1cccc2c1C(C)(C)c1c(-c3ccccn3)[c-]ccc1-2.FC(F)(F)c1c[c-]c(-c2noc3ccccc23)cc1.[Ir].
What is the InChIKey of 2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole?
The InChIKey is XRBBYNBNJQHJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24NO.C14H7F3NO.Ir/c1-4-5-16-26-21-14-9-11-18-17-10-8-12-19(20-13-6-7-15-25-20)22(17)24(2,3)23(18)21;15-14(16,17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)19-18-13;/h6-11,13-15H,4-5,16H2,1-3H3;1-5,7-8H;/q2*-1;.
What are the key properties of 2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole?
2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole has a molecular weight of 796.89 g/mol, XLogP of 10.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-butoxy-9,9-dimethyl-2H-fluoren-2-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2-benzoxazole is sourced from PubChem (CID 153493074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).