CID 176814768

C70H60IrN4O-2 — CID 176814768

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]c1c([2H])c([2H])c(-c2ccc3c(ccc4cc5c(cc43)oc3c(-c4nc6ccccc6n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc35)c2)c([2H])c1[2H].[Ir]
InChIInChI=1S/C45H35N2O.C25H25N2.Ir/c1-27(2)33-14-10-15-34(28(3)4)43(33)47-41-19-9-8-18-40(41)46-45(47)37-17-11-16-36-39-25-32-21-20-31-24-30(29-12-6-5-7-13-29)22-23-35(31)38(32)26-42(39)48-44(36)37;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h5-16,18-28H,1-4H3;5-11,13-18H,1-4H3;/q2*-1;/i5D,6D,7D,12D,13D;;
InChIKeyPKJMJQGWGHDHJJ-RJSVKYAYSA-N
MW1170.52 g/mol
LogP19.35
Rot. Bonds9

About CID 176814768

CID 176814768 (PubChem CID 176814768) has the molecular formula C70H60IrN4O-2 and a molecular weight of 1170.52 g/mol.

Molecular Properties

Compound NameCID 176814768
PubChem CID176814768
Molecular FormulaC70H60IrN4O-2
Molecular Weight1170.52 g/mol
Exact Mass1170.47
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]c1c([2H])c([2H])c(-c2ccc3c(ccc4cc5c(cc43)oc3c(-c4nc6ccccc6n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc35)c2)c([2H])c1[2H].[Ir]
InChIInChI=1S/C45H35N2O.C25H25N2.Ir/c1-27(2)33-14-10-15-34(28(3)4)43(33)47-41-19-9-8-18-40(41)46-45(47)37-17-11-16-36-39-25-32-21-20-31-24-30(29-12-6-5-7-13-29)22-23-35(31)38(32)26-42(39)48-44(36)37;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h5-16,18-28H,1-4H3;5-11,13-18H,1-4H3;/q2*-1;/i5D,6D,7D,12D,13D;;
InChIKeyPKJMJQGWGHDHJJ-RJSVKYAYSA-N
XLogP19.35
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.52
LogP ≤ 519.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 176814788
CID 176814788
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339169
CID 176814972
CID 176814972
CID 176814873
CID 176814873
CID 176814998
CID 176814998
CID 171461561
CID 171461561
CID 171461717
CID 171461717
CID 171461615
CID 171461615
CID 177102451
CID 177102451
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
CID 172542951
CID 172542951
1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156657888

Frequently Asked Questions

What is the IUPAC name of CID 176814768?
The IUPAC name of CID 176814768 (CID 176814768) is not available.
What is the SMILES notation for CID 176814768?
The canonical SMILES for CID 176814768 is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]c1c([2H])c([2H])c(-c2ccc3c(ccc4cc5c(cc43)oc3c(-c4nc6ccccc6n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc35)c2)c([2H])c1[2H].[Ir].
What is the InChIKey of CID 176814768?
The InChIKey is PKJMJQGWGHDHJJ-RJSVKYAYSA-N. The full InChI is InChI=1S/C45H35N2O.C25H25N2.Ir/c1-27(2)33-14-10-15-34(28(3)4)43(33)47-41-19-9-8-18-40(41)46-45(47)37-17-11-16-36-39-25-32-21-20-31-24-30(29-12-6-5-7-13-29)22-23-35(31)38(32)26-42(39)48-44(36)37;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h5-16,18-28H,1-4H3;5-11,13-18H,1-4H3;/q2*-1;/i5D,6D,7D,12D,13D;;.
What are the key properties of CID 176814768?
CID 176814768 has a molecular weight of 1170.52 g/mol, XLogP of 19.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176814768 is sourced from PubChem (CID 176814768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).