4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C55H41F3IrN2O-2 — CID 170520943

IUPAC4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESFC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[2H]C(C)(C)c1cc2c(ccc3ccccc32)c(C([2H])(C)C)c1-c1ccnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)cccc23)c1.[Ir]
InChIInChI=1S/C43H34NO.C12H7F3N.Ir/c1-26(2)37-25-38-31-15-9-8-14-29(31)20-21-33(38)40(27(3)4)41(37)30-22-23-44-39(24-30)36-19-11-18-35-34-17-10-16-32(42(34)45-43(35)36)28-12-6-5-7-13-28;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h5-18,20-27H,1-4H3;1-4,6-8H;/q2*-1;/i26D,27D;;
InChIKeyDUYYELQHBFQTMS-UUANSYQESA-N
MW997.17 g/mol
LogP15.90
Rot. Bonds6

About 4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 170520943) has the molecular formula C55H41F3IrN2O-2 and a molecular weight of 997.17 g/mol. Its IUPAC name is 4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID170520943
Molecular FormulaC55H41F3IrN2O-2
Molecular Weight997.17 g/mol
Exact Mass997.29
IUPAC Name4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESFC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[2H]C(C)(C)c1cc2c(ccc3ccccc32)c(C([2H])(C)C)c1-c1ccnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)cccc23)c1.[Ir]
InChIInChI=1S/C43H34NO.C12H7F3N.Ir/c1-26(2)37-25-38-31-15-9-8-14-29(31)20-21-33(38)40(27(3)4)41(37)30-22-23-44-39(24-30)36-19-11-18-35-34-17-10-16-32(42(34)45-43(35)36)28-12-6-5-7-13-28;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h5-18,20-27H,1-4H3;1-4,6-8H;/q2*-1;/i26D,27D;;
InChIKeyDUYYELQHBFQTMS-UUANSYQESA-N
XLogP15.90
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.17
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 167357599
4-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 171723980
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-phenyl-4-propan-2-ylpyridine
CID 164797671
4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium
CID 169299558
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-phenyl-5-propan-2-ylpyridine
CID 164797977
4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575526
4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 168843071
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 164797511
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane
CID 166043851
2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 154591112
8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid
CID 157486324
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 170546330

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 170520943) is 4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for 4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[2H]C(C)(C)c1cc2c(ccc3ccccc32)c(C([2H])(C)C)c1-c1ccnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)cccc23)c1.[Ir].
What is the InChIKey of 4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is DUYYELQHBFQTMS-UUANSYQESA-N. The full InChI is InChI=1S/C43H34NO.C12H7F3N.Ir/c1-26(2)37-25-38-31-15-9-8-14-29(31)20-21-33(38)40(27(3)4)41(37)30-22-23-44-39(24-30)36-19-11-18-35-34-17-10-16-32(42(34)45-43(35)36)28-12-6-5-7-13-28;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h5-18,20-27H,1-4H3;1-4,6-8H;/q2*-1;/i26D,27D;;.
What are the key properties of 4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 997.17 g/mol, XLogP of 15.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 170520943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).