4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene

C104H95F3IrN6O9+4 — CID 161003412

About 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene

4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene (PubChem CID 161003412) has the molecular formula C104H95F3IrN6O9+4 and a molecular weight of 1822.15 g/mol. Its IUPAC name is 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene.

Molecular Properties

• Compound Name: 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene
• PubChem CID: 161003412
• Molecular Formula: C104H95F3IrN6O9+4
• Molecular Weight: 1822.15 g/mol
• Exact Mass: 1821.67
• IUPAC Name: 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene
• SMILES: CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1c[c-]c(-c2nccc3occc23)cc1.CC(C)(C)c1ccc2c(c1)C[n+]1ccc3occc3c1-2.COc1ccc2c(c1)C[n+]1ccc3occc3c1-2.Cc1ccc2c(c1)C[n+]1ccc3occc3c1-2.Fc1cc(F)c2c(c1)C[n+]1ccc3occc3c1-2.Fc1ccc2c(c1)C[n+]1ccc3occc3c1-2.[Ir]
• InChI: InChI=1S/C18H18NO.C17H16NO.C15H12NO2.C15H12NO.C14H8F2NO.C14H9FNO.C11H20O2.Ir/c1-18(2,3)13-4-5-14-12(10-13)11-19-8-6-16-15(17(14)19)7-9-20-16;1-17(2,3)13-6-4-12(5-7-13)16-14-9-11-19-15(14)8-10-18-16;1-17-11-2-3-12-10(8-11)9-16-6-4-14-13(15(12)16)5-7-18-14;1-10-2-3-12-11(8-10)9-16-6-4-14-13(15(12)16)5-7-17-14;15-9-5-8-7-17-3-1-12-10(2-4-18-12)14(17)13(8)11(16)6-9;15-10-1-2-11-9(7-10)8-16-5-3-13-12(14(11)16)4-6-17-13;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-10H,11H2,1-3H3;4,6-11H,1-3H3;2-8H,9H2,1H3;2-8H,9H2,1H3;1-6H,7H2;1-7H,8H2;7,12H,1-6H3;/q+1;-1;4*+1
• InChIKey: NZGQKORUDWWWFX-UHFFFAOYSA-N
• XLogP: 23.46
• TPSA: 157.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1822.15
LogP ≤ 5	23.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene?

The IUPAC name of 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene (CID 161003412) is 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene.

What is the SMILES notation for 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene?

The canonical SMILES for 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1c[c-]c(-c2nccc3occc23)cc1.CC(C)(C)c1ccc2c(c1)C[n+]1ccc3occc3c1-2.COc1ccc2c(c1)C[n+]1ccc3occc3c1-2.Cc1ccc2c(c1)C[n+]1ccc3occc3c1-2.Fc1cc(F)c2c(c1)C[n+]1ccc3occc3c1-2.Fc1ccc2c(c1)C[n+]1ccc3occc3c1-2.[Ir].

What is the InChIKey of 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene?

The InChIKey is NZGQKORUDWWWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NO.C17H16NO.C15H12NO2.C15H12NO.C14H8F2NO.C14H9FNO.C11H20O2.Ir/c1-18(2,3)13-4-5-14-12(10-13)11-19-8-6-16-15(17(14)19)7-9-20-16;1-17(2,3)13-6-4-12(5-7-13)16-14-9-11-19-15(14)8-10-18-16;1-17-11-2-3-12-10(8-11)9-16-6-4-14-13(15(12)16)5-7-18-14;1-10-2-3-12-11(8-10)9-16-6-4-14-13(15(12)16)5-7-17-14;15-9-5-8-7-17-3-1-12-10(2-4-18-12)14(17)13(8)11(16)6-9;15-10-1-2-11-9(7-10)8-16-5-3-13-12(14(11)16)4-6-17-13;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-10H,11H2,1-3H3;4,6-11H,1-3H3;2-8H,9H2,1H3;2-8H,9H2,1H3;1-6H,7H2;1-7H,8H2;7,12H,1-6H3;/q+1;-1;4*+1;;.

What are the key properties of 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene?

4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene has a molecular weight of 1822.15 g/mol, XLogP of 23.46, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;13-tert-butyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13,15-difluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-fluoro-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;13-methoxy-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene;13-methyl-5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene is sourced from PubChem (CID 161003412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).