CID 176617896

C64H59IrN5O2-2 — CID 176617896

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3cccc(C([2H])([2H])[2H])c3n2-c2c(C(C)C)cc(-c3ccc(C(C)(C)C)cc3)cc2C(C)C)c2oc3cc4c(cc3c12)oc1cc(C#N)ccc14.[Ir]
InChIInChI=1S/C50H44N3O2.C14H15N2.Ir/c1-27(2)37-22-33(32-15-17-34(18-16-32)50(7,8)9)23-38(28(3)4)47(37)53-46-30(6)11-10-12-41(46)52-49(53)36-19-13-29(5)45-40-25-43-39(24-44(40)55-48(36)45)35-20-14-31(26-51)21-42(35)54-43;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h10-18,20-25,27-28H,1-9H3;4-7,9-10H,1-3H3;/q2*-1;/i5D3,6D3;;
InChIKeyMMFBBLSPSMHFOG-NWXAPCBASA-N
MW1128.46 g/mol
LogP17.23
Rot. Bonds8

About CID 176617896

CID 176617896 (PubChem CID 176617896) has the molecular formula C64H59IrN5O2-2 and a molecular weight of 1128.46 g/mol.

Molecular Properties

Compound NameCID 176617896
PubChem CID176617896
Molecular FormulaC64H59IrN5O2-2
Molecular Weight1128.46 g/mol
Exact Mass1128.47
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3cccc(C([2H])([2H])[2H])c3n2-c2c(C(C)C)cc(-c3ccc(C(C)(C)C)cc3)cc2C(C)C)c2oc3cc4c(cc3c12)oc1cc(C#N)ccc14.[Ir]
InChIInChI=1S/C50H44N3O2.C14H15N2.Ir/c1-27(2)37-22-33(32-15-17-34(18-16-32)50(7,8)9)23-38(28(3)4)47(37)53-46-30(6)11-10-12-41(46)52-49(53)36-19-13-29(5)45-40-25-43-39(24-44(40)55-48(36)45)35-20-14-31(26-51)21-42(35)54-43;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h10-18,20-25,27-28H,1-9H3;4-7,9-10H,1-3H3;/q2*-1;/i5D3,6D3;;
InChIKeyMMFBBLSPSMHFOG-NWXAPCBASA-N
XLogP17.23
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.46
LogP ≤ 517.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 176624397
18-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-15-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-7-carbonitrile
CID 176617875
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CID 176817338
CID 176817338
CID 176823191
CID 176823191
CID 176817504
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CID 177303095
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4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]benzimidazole
CID 176724438
1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine
CID 170537810
iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine
CID 167388005

Frequently Asked Questions

What is the IUPAC name of CID 176617896?
The IUPAC name of CID 176617896 (CID 176617896) is not available.
What is the SMILES notation for CID 176617896?
The canonical SMILES for CID 176617896 is CC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3cccc(C([2H])([2H])[2H])c3n2-c2c(C(C)C)cc(-c3ccc(C(C)(C)C)cc3)cc2C(C)C)c2oc3cc4c(cc3c12)oc1cc(C#N)ccc14.[Ir].
What is the InChIKey of CID 176617896?
The InChIKey is MMFBBLSPSMHFOG-NWXAPCBASA-N. The full InChI is InChI=1S/C50H44N3O2.C14H15N2.Ir/c1-27(2)37-22-33(32-15-17-34(18-16-32)50(7,8)9)23-38(28(3)4)47(37)53-46-30(6)11-10-12-41(46)52-49(53)36-19-13-29(5)45-40-25-43-39(24-44(40)55-48(36)45)35-20-14-31(26-51)21-42(35)54-43;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h10-18,20-25,27-28H,1-9H3;4-7,9-10H,1-3H3;/q2*-1;/i5D3,6D3;;.
What are the key properties of CID 176617896?
CID 176617896 has a molecular weight of 1128.46 g/mol, XLogP of 17.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176617896 is sourced from PubChem (CID 176617896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).