CID 177264559

C67H63IrN3O-2 — CID 177264559

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(cc5c6c(cccc64)C(C)(C)CC5(C)C)cc23)nc2ccccc21.[Ir]
InChIInChI=1S/C52H47N2O.C15H16N.Ir/c1-30(2)38-24-33(32-16-10-9-11-17-32)25-39(31(3)4)48(38)54-45-23-13-12-22-44(45)53-50(54)37-20-14-19-36-41-26-34-27-43-47-35(40(34)28-46(41)55-49(36)37)18-15-21-42(47)51(5,6)29-52(43,7)8;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-19,21-28,30-31H,29H2,1-8H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyWLQZTUGSVCKDIQ-UHFFFAOYSA-N
MW1118.48 g/mol
LogP18.41
Rot. Bonds6

About CID 177264559

CID 177264559 (PubChem CID 177264559) has the molecular formula C67H63IrN3O-2 and a molecular weight of 1118.48 g/mol.

Molecular Properties

Compound NameCID 177264559
PubChem CID177264559
Molecular FormulaC67H63IrN3O-2
Molecular Weight1118.48 g/mol
Exact Mass1118.46
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(cc5c6c(cccc64)C(C)(C)CC5(C)C)cc23)nc2ccccc21.[Ir]
InChIInChI=1S/C52H47N2O.C15H16N.Ir/c1-30(2)38-24-33(32-16-10-9-11-17-32)25-39(31(3)4)48(38)54-45-23-13-12-22-44(45)53-50(54)37-20-14-19-36-41-26-34-27-43-47-35(40(34)28-46(41)55-49(36)37)18-15-21-42(47)51(5,6)29-52(43,7)8;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-19,21-28,30-31H,29H2,1-8H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyWLQZTUGSVCKDIQ-UHFFFAOYSA-N
XLogP18.41
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.48
LogP ≤ 518.41
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 171461717
CID 171461717
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-f][1,3]benzoxazol-7-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752075
CID 176624392
CID 176624392
CID 176617804
CID 176617804
CID 176624390
CID 176624390
CID 176823065
CID 176823065
4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176583831
CID 176817338
CID 176817338
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 177102476
CID 177102476
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197

Frequently Asked Questions

What is the IUPAC name of CID 177264559?
The IUPAC name of CID 177264559 (CID 177264559) is not available.
What is the SMILES notation for CID 177264559?
The canonical SMILES for CID 177264559 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(cc5c6c(cccc64)C(C)(C)CC5(C)C)cc23)nc2ccccc21.[Ir].
What is the InChIKey of CID 177264559?
The InChIKey is WLQZTUGSVCKDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47N2O.C15H16N.Ir/c1-30(2)38-24-33(32-16-10-9-11-17-32)25-39(31(3)4)48(38)54-45-23-13-12-22-44(45)53-50(54)37-20-14-19-36-41-26-34-27-43-47-35(40(34)28-46(41)55-49(36)37)18-15-21-42(47)51(5,6)29-52(43,7)8;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-19,21-28,30-31H,29H2,1-8H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 177264559?
CID 177264559 has a molecular weight of 1118.48 g/mol, XLogP of 18.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177264559 is sourced from PubChem (CID 177264559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).