2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine

C59H44F6IrN4O-2 — CID 172541886

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine
SMILESCc1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1c(C(C)C)cc(-c2ccc(-c3ccccc3)cc2)cc1C(C)C.FC(F)(F)c1ncnc(C(F)(F)F)c1-c1cccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C42H36NO.C17H8F6N3.Ir/c1-26(2)36-22-32(31-20-18-30(19-21-31)29-12-7-6-8-13-29)23-37(27(3)4)41(36)38-24-39(43-25-28(38)5)35-16-11-15-34-33-14-9-10-17-40(33)44-42(34)35;18-16(19,20)14-12(15(17(21,22)23)26-9-25-14)11-7-4-8-24-13(11)10-5-2-1-3-6-10;/h6-15,17-27H,1-5H3;1-5,7-9H;/q2*-1;
InChIKeyXKTXLMLPWXULDH-UHFFFAOYSA-N
MW1131.23 g/mol
LogP17.05
Rot. Bonds8

About 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine

2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine (PubChem CID 172541886) has the molecular formula C59H44F6IrN4O-2 and a molecular weight of 1131.23 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine
PubChem CID172541886
Molecular FormulaC59H44F6IrN4O-2
Molecular Weight1131.23 g/mol
Exact Mass1131.31
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine
SMILESCc1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1c(C(C)C)cc(-c2ccc(-c3ccccc3)cc2)cc1C(C)C.FC(F)(F)c1ncnc(C(F)(F)F)c1-c1cccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C42H36NO.C17H8F6N3.Ir/c1-26(2)36-22-32(31-20-18-30(19-21-31)29-12-7-6-8-13-29)23-37(27(3)4)41(36)38-24-39(43-25-28(38)5)35-16-11-15-34-33-14-9-10-17-40(33)44-42(34)35;18-16(19,20)14-12(15(17(21,22)23)26-9-25-14)11-7-4-8-24-13(11)10-5-2-1-3-6-10;/h6-15,17-27H,1-5H3;1-5,7-9H;/q2*-1;
InChIKeyXKTXLMLPWXULDH-UHFFFAOYSA-N
XLogP17.05
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.23
LogP ≤ 517.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine (CID 172541886) is 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine is Cc1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1-c1c(C(C)C)cc(-c2ccc(-c3ccccc3)cc2)cc1C(C)C.FC(F)(F)c1ncnc(C(F)(F)F)c1-c1cccnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine?
The InChIKey is XKTXLMLPWXULDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36NO.C17H8F6N3.Ir/c1-26(2)36-22-32(31-20-18-30(19-21-31)29-12-7-6-8-13-29)23-37(27(3)4)41(36)38-24-39(43-25-28(38)5)35-16-11-15-34-33-14-9-10-17-40(33)44-42(34)35;18-16(19,20)14-12(15(17(21,22)23)26-9-25-14)11-7-4-8-24-13(11)10-5-2-1-3-6-10;/h6-15,17-27H,1-5H3;1-5,7-9H;/q2*-1;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine?
2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine has a molecular weight of 1131.23 g/mol, XLogP of 17.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]pyridine;iridium;5-(2-phenyl-3-pyridinyl)-4,6-bis(trifluoromethyl)pyrimidine is sourced from PubChem (CID 172541886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).