1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium

C46H45F3IrN2O-2 — CID 169301248

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium
SMILESCc1cnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2oc3cc(CC(C)C)ccc3c12.[2H]C([2H])([2H])c1cc(-c2[c-]c(C)c(C([2H])([2H])[2H])c(C)c2)ncc1C(F)(F)F.[Ir]
InChIInChI=1S/C30H30NO.C16H15F3N.Ir/c1-18(2)13-20-11-12-24-26(14-20)32-29-27(24)19(3)17-31-28(29)22-15-21-9-7-8-10-23(21)25(16-22)30(4,5)6;1-9-5-13(6-10(2)12(9)4)15-7-11(3)14(8-20-15)16(17,18)19;/h7-12,14,16-18H,13H2,1-6H3;5,7-8H,1-4H3;/q2*-1;/i;3D3,4D3;
InChIKeyOZZCSGSSFBRHKF-JYHFWFKJSA-N
MW897.13 g/mol
LogP13.20
Rot. Bonds6

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium (PubChem CID 169301248) has the molecular formula C46H45F3IrN2O-2 and a molecular weight of 897.13 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium
PubChem CID169301248
Molecular FormulaC46H45F3IrN2O-2
Molecular Weight897.13 g/mol
Exact Mass897.35
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium
SMILESCc1cnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2oc3cc(CC(C)C)ccc3c12.[2H]C([2H])([2H])c1cc(-c2[c-]c(C)c(C([2H])([2H])[2H])c(C)c2)ncc1C(F)(F)F.[Ir]
InChIInChI=1S/C30H30NO.C16H15F3N.Ir/c1-18(2)13-20-11-12-24-26(14-20)32-29-27(24)19(3)17-31-28(29)22-15-21-9-7-8-10-23(21)25(16-22)30(4,5)6;1-9-5-13(6-10(2)12(9)4)15-7-11(3)14(8-20-15)16(17,18)19;/h7-12,14,16-18H,13H2,1-6H3;5,7-8H,1-4H3;/q2*-1;/i;3D3,4D3;
InChIKeyOZZCSGSSFBRHKF-JYHFWFKJSA-N
XLogP13.20
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.13
LogP ≤ 513.20
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

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium
CID 169301129
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[2-methyl-6-(2-methylpropyl)-1-benzothiophen-3-yl]furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718392
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[6-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717573
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717616
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718540
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-(2,2-dimethylpropyl)-6-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-2-methylthieno[2,3-f]isoquinoline;iridium
CID 165160639
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176786510
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline;iridium;4-propan-2-yloxypentan-2-ol
CID 171730826
1-(4-tert-butylnaphthalen-2-yl)-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine
CID 154599340
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6-trimethylhept-4-en-3-one
CID 164703106
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718154
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methylpropyl)furo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 166570350

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium (CID 169301248) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium is Cc1cnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2oc3cc(CC(C)C)ccc3c12.[2H]C([2H])([2H])c1cc(-c2[c-]c(C)c(C([2H])([2H])[2H])c(C)c2)ncc1C(F)(F)F.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium?
The InChIKey is OZZCSGSSFBRHKF-JYHFWFKJSA-N. The full InChI is InChI=1S/C30H30NO.C16H15F3N.Ir/c1-18(2)13-20-11-12-24-26(14-20)32-29-27(24)19(3)17-31-28(29)22-15-21-9-7-8-10-23(21)25(16-22)30(4,5)6;1-9-5-13(6-10(2)12(9)4)15-7-11(3)14(8-20-15)16(17,18)19;/h7-12,14,16-18H,13H2,1-6H3;5,7-8H,1-4H3;/q2*-1;/i;3D3,4D3;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium has a molecular weight of 897.13 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium is sourced from PubChem (CID 169301248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).