9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol

C46H39F11IrN2O4P+ — CID 59643854

IUPAC9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol
SMILESCOc1ccc2c3ccc(OC)cc3n(-c3ccnc(-c4[c-]cc(F)cc4F)c3)c2c1.OC(C[PH+](c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[CH2-]CC(C)(O)C(F)(F)F.[Ir+2]
InChIInChI=1S/C25H17F2N2O2.C16H13F6OP.C5H8F3O.Ir/c1-30-17-4-7-19-20-8-5-18(31-2)14-25(20)29(24(19)13-17)16-9-10-28-23(12-16)21-6-3-15(26)11-22(21)27;17-15(18,19)14(23,16(20,21)22)11-24(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-3-4(2,9)5(6,7)8;/h3-5,7-14H,1-2H3;1-10,23H,11H2;9H,1,3H2,2H3;/q-1;;-1;+2/p+1
InChIKeyIOHAWBRXVQPXTH-UHFFFAOYSA-O
MW1116.00 g/mol
LogP11.17
Rot. Bonds9

About 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol

9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol (PubChem CID 59643854) has the molecular formula C46H39F11IrN2O4P+ and a molecular weight of 1116.00 g/mol. Its IUPAC name is 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol.

Molecular Properties

Compound Name9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol
PubChem CID59643854
Molecular FormulaC46H39F11IrN2O4P+
Molecular Weight1116.00 g/mol
Exact Mass1116.21
IUPAC Name9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol
SMILESCOc1ccc2c3ccc(OC)cc3n(-c3ccnc(-c4[c-]cc(F)cc4F)c3)c2c1.OC(C[PH+](c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[CH2-]CC(C)(O)C(F)(F)F.[Ir+2]
InChIInChI=1S/C25H17F2N2O2.C16H13F6OP.C5H8F3O.Ir/c1-30-17-4-7-19-20-8-5-18(31-2)14-25(20)29(24(19)13-17)16-9-10-28-23(12-16)21-6-3-15(26)11-22(21)27;17-15(18,19)14(23,16(20,21)22)11-24(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-3-4(2,9)5(6,7)8;/h3-5,7-14H,1-2H3;1-10,23H,11H2;9H,1,3H2,2H3;/q-1;;-1;+2/p+1
InChIKeyIOHAWBRXVQPXTH-UHFFFAOYSA-O
XLogP11.17
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.00
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol with MolForge

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Related Compounds

7-Methoxy-9-[8-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)octyl]-1-methylpyrido[3,4-b]indole
CID 71539468
7-Methoxy-9-[7-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)heptyl]-1-methylpyrido[3,4-b]indole
CID 71539420
7-Methoxy-9-[6-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539519
9-Benzyl-2-[4-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)butyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
CID 127045957
3-[(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-6-methoxy-1-octylindole
CID 145949435
6-Methoxy-1-[3-(4-methoxyphenyl)propyl]-3-(piperidin-1-ylmethyl)indole
CID 145950398
9-Benzyl-2-[5-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)pentyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
CID 127046886
9-Benzyl-2-[6-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)hexyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
CID 127046887
9-Benzyl-2-[8-(9-benzyl-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-7-methoxy-1-methylpyrido[3,4-b]indol-2-ium dibromide
CID 127046888
2,2,2-Trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[(4-methoxyphenyl)methyl]-6-pyrrolidin-1-ylindol-3-yl]ethanol
CID 24957991
3-[3-[(Dimethylamino)methyl]-6-methoxyindol-1-yl]-1,1,1-trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]propan-2-ol
CID 57943370
1,1,1-Trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-(6-methoxyindol-1-yl)propan-2-ol
CID 57943477

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol?
The IUPAC name of 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol (CID 59643854) is 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol.
What is the SMILES notation for 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol?
The canonical SMILES for 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol is COc1ccc2c3ccc(OC)cc3n(-c3ccnc(-c4[c-]cc(F)cc4F)c3)c2c1.OC(C[PH+](c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F.[CH2-]CC(C)(O)C(F)(F)F.[Ir+2].
What is the InChIKey of 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol?
The InChIKey is IOHAWBRXVQPXTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H17F2N2O2.C16H13F6OP.C5H8F3O.Ir/c1-30-17-4-7-19-20-8-5-18(31-2)14-25(20)29(24(19)13-17)16-9-10-28-23(12-16)21-6-3-15(26)11-22(21)27;17-15(18,19)14(23,16(20,21)22)11-24(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-3-4(2,9)5(6,7)8;/h3-5,7-14H,1-2H3;1-10,23H,11H2;9H,1,3H2,2H3;/q-1;;-1;+2/p+1.
What are the key properties of 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol?
9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol has a molecular weight of 1116.00 g/mol, XLogP of 11.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-2,7-dimethoxycarbazole;diphenyl-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;iridium(2+) monohydride;1,1,1-trifluoro-2-methylbutan-2-ol is sourced from PubChem (CID 59643854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).