CID 153490160

C54H54IrN2O2-2 — CID 153490160

IUPAC—
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(cc23)oc2c3ccccc3ccc42)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir]
InChIInChI=1S/C33H26NO2.C21H28N.Ir/c1-19-18-34-28(14-21(19)17-33(2,3)4)25-11-7-10-23-26-15-30-27(16-29(26)36-32(23)25)24-13-12-20-8-5-6-9-22(20)31(24)35-30;1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;/h5-10,12-16,18H,17H2,1-4H3;7-10,12,15H,13-14H2,1-6H3;/q2*-1;/i1D3,17D2;13D2,14D2;
InChIKeyVCFVFUKZMOWTRV-NMPUTMIUSA-N
MW964.31 g/mol
LogP15.12
Rot. Bonds6

About CID 153490160

CID 153490160 (PubChem CID 153490160) has the molecular formula C54H54IrN2O2-2 and a molecular weight of 964.31 g/mol.

Molecular Properties

Compound NameCID 153490160
PubChem CID153490160
Molecular FormulaC54H54IrN2O2-2
Molecular Weight964.31 g/mol
Exact Mass964.44
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(cc23)oc2c3ccccc3ccc42)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir]
InChIInChI=1S/C33H26NO2.C21H28N.Ir/c1-19-18-34-28(14-21(19)17-33(2,3)4)25-11-7-10-23-26-15-30-27(16-29(26)36-32(23)25)24-13-12-20-8-5-6-9-22(20)31(24)35-30;1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;/h5-10,12-16,18H,17H2,1-4H3;7-10,12,15H,13-14H2,1-6H3;/q2*-1;/i1D3,17D2;13D2,14D2;
InChIKeyVCFVFUKZMOWTRV-NMPUTMIUSA-N
XLogP15.12
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.31
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581
CID 176623932
CID 176623932
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730805
CID 159547235
CID 159547235
CID 176623969
CID 176623969
5-deuterio-7,7-dimethyl-5-phenyl-3-phenyl-6H-cyclopenta[c]pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium
CID 162503743
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120
4-(deuteriomethyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 162454588
CID 176814932
CID 176814932
CID 159253476
CID 159253476
1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine
CID 176645837
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol
CID 176588672

Frequently Asked Questions

What is the IUPAC name of CID 153490160?
The IUPAC name of CID 153490160 (CID 153490160) is not available.
What is the SMILES notation for CID 153490160?
The canonical SMILES for CID 153490160 is [2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(cc23)oc2c3ccccc3ccc42)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir].
What is the InChIKey of CID 153490160?
The InChIKey is VCFVFUKZMOWTRV-NMPUTMIUSA-N. The full InChI is InChI=1S/C33H26NO2.C21H28N.Ir/c1-19-18-34-28(14-21(19)17-33(2,3)4)25-11-7-10-23-26-15-30-27(16-29(26)36-32(23)25)24-13-12-20-8-5-6-9-22(20)31(24)35-30;1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;/h5-10,12-16,18H,17H2,1-4H3;7-10,12,15H,13-14H2,1-6H3;/q2*-1;/i1D3,17D2;13D2,14D2;.
What are the key properties of CID 153490160?
CID 153490160 has a molecular weight of 964.31 g/mol, XLogP of 15.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153490160 is sourced from PubChem (CID 153490160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).