CID 171461698

C60H49F2IrN3O-2 — CID 171461698

IUPAC—
SMILESCC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)c(F)c23)nc2ccccc21.[Ir]
InChIInChI=1S/C45H34FN2O.C15H15FN.Ir/c1-26(2)35-23-30(28-13-6-5-7-14-28)24-36(27(3)4)43(35)48-39-20-11-10-19-38(39)47-45(48)34-18-12-17-33-41-40(49-44(33)34)25-37-31-16-9-8-15-29(31)21-22-32(37)42(41)46;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h5-17,19-27H,1-4H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyLNBJSVFMNOJZAQ-UHFFFAOYSA-N
MW1058.28 g/mol
LogP16.73
Rot. Bonds6

About CID 171461698

CID 171461698 (PubChem CID 171461698) has the molecular formula C60H49F2IrN3O-2 and a molecular weight of 1058.28 g/mol.

Molecular Properties

Compound NameCID 171461698
PubChem CID171461698
Molecular FormulaC60H49F2IrN3O-2
Molecular Weight1058.28 g/mol
Exact Mass1058.35
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)c(F)c23)nc2ccccc21.[Ir]
InChIInChI=1S/C45H34FN2O.C15H15FN.Ir/c1-26(2)35-23-30(28-13-6-5-7-14-28)24-36(27(3)4)43(35)48-39-20-11-10-19-38(39)47-45(48)34-18-12-17-33-41-40(49-44(33)34)25-37-31-16-9-8-15-29(31)21-22-32(37)42(41)46;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h5-17,19-27H,1-4H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyLNBJSVFMNOJZAQ-UHFFFAOYSA-N
XLogP16.73
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.28
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

CID 171461647
CID 171461647
CID 171461742
CID 171461742
1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium
CID 170537733
CID 171461706
CID 171461706
5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 170537726
1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 170537621
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 176583706
CID 171461750
CID 171461750
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170537757
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane
CID 170537702
CID 176823381
CID 176823381
CID 176817186
CID 176817186

Frequently Asked Questions

What is the IUPAC name of CID 171461698?
The IUPAC name of CID 171461698 (CID 171461698) is not available.
What is the SMILES notation for CID 171461698?
The canonical SMILES for CID 171461698 is CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)c(F)c23)nc2ccccc21.[Ir].
What is the InChIKey of CID 171461698?
The InChIKey is LNBJSVFMNOJZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34FN2O.C15H15FN.Ir/c1-26(2)35-23-30(28-13-6-5-7-14-28)24-36(27(3)4)43(35)48-39-20-11-10-19-38(39)47-45(48)34-18-12-17-33-41-40(49-44(33)34)25-37-31-16-9-8-15-29(31)21-22-32(37)42(41)46;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h5-17,19-27H,1-4H3;4,6-10H,1-3H3;/q2*-1;.
What are the key properties of CID 171461698?
CID 171461698 has a molecular weight of 1058.28 g/mol, XLogP of 16.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171461698 is sourced from PubChem (CID 171461698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).