CID 140687779

C41H41IrN5O-2 — CID 140687779

IUPAC—
SMILESCC(C)(C)c1cc2ccn3c4cc5c(cc4nc3c2[c-]n1)C(C)(C)C(C)(C)O5.Cc1cccc(C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C24H26N3O.C17H15N2.Ir/c1-22(2,3)20-10-14-8-9-27-18-12-19-16(23(4,5)24(6,7)28-19)11-17(18)26-21(27)15(14)13-25-20;1-13-7-6-8-14(2)16(13)19-12-11-18-17(19)15-9-4-3-5-10-15;/h8-12H,1-7H3;3-9,11-12H,1-2H3;/q2*-1;
InChIKeyXBOLIWLTOJBUTD-UHFFFAOYSA-N
MW812.03 g/mol
LogP9.54
Rot. Bonds2

About CID 140687779

CID 140687779 (PubChem CID 140687779) has the molecular formula C41H41IrN5O-2 and a molecular weight of 812.03 g/mol.

Molecular Properties

Compound NameCID 140687779
PubChem CID140687779
Molecular FormulaC41H41IrN5O-2
Molecular Weight812.03 g/mol
Exact Mass812.30
IUPAC Name—
SMILESCC(C)(C)c1cc2ccn3c4cc5c(cc4nc3c2[c-]n1)C(C)(C)C(C)(C)O5.Cc1cccc(C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C24H26N3O.C17H15N2.Ir/c1-22(2,3)20-10-14-8-9-27-18-12-19-16(23(4,5)24(6,7)28-19)11-17(18)26-21(27)15(14)13-25-20;1-13-7-6-8-14(2)16(13)19-12-11-18-17(19)15-9-4-3-5-10-15;/h8-12H,1-7H3;3-9,11-12H,1-2H3;/q2*-1;
InChIKeyXBOLIWLTOJBUTD-UHFFFAOYSA-N
XLogP9.54
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.03
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-tert-butylphenyl)-1-methyl-5-[[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
CID 16064748
8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline
CID 154700483
5-[[2-(5-tert-butyl-1-methylbenzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine
CID 60098239
N-(3-tert-butylphenyl)-N-fluoro-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
CID 142694479
2-[3-(Benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3-fluorophenyl)carbazole
CID 168082455
2-[3-(Benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-fluorophenyl)carbazole
CID 168082479
9-(4-Tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-(3-fluorophenyl)carbazole
CID 168082632
2-[3-(Benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(trifluoromethyl)carbazole
CID 168082750
9-(4-Tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole
CID 168082858
9-(4-Tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-(trifluoromethyl)carbazole
CID 168082870
2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 169299566
1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine
CID 171426243

Frequently Asked Questions

What is the IUPAC name of CID 140687779?
The IUPAC name of CID 140687779 (CID 140687779) is not available.
What is the SMILES notation for CID 140687779?
The canonical SMILES for CID 140687779 is CC(C)(C)c1cc2ccn3c4cc5c(cc4nc3c2[c-]n1)C(C)(C)C(C)(C)O5.Cc1cccc(C)c1-n1ccnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of CID 140687779?
The InChIKey is XBOLIWLTOJBUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N3O.C17H15N2.Ir/c1-22(2,3)20-10-14-8-9-27-18-12-19-16(23(4,5)24(6,7)28-19)11-17(18)26-21(27)15(14)13-25-20;1-13-7-6-8-14(2)16(13)19-12-11-18-17(19)15-9-4-3-5-10-15;/h8-12H,1-7H3;3-9,11-12H,1-2H3;/q2*-1;.
What are the key properties of CID 140687779?
CID 140687779 has a molecular weight of 812.03 g/mol, XLogP of 9.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140687779 is sourced from PubChem (CID 140687779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).