CID 162452740

C51H41IrN3O-2 — CID 162452740

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc(C#N)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C34H21N2O.C17H20N.Ir/c1-20-14-22(18-35)10-13-25(20)29-16-32(36-19-21(29)2)28-9-5-8-27-31-15-24-12-11-23-6-3-4-7-26(23)30(24)17-33(31)37-34(27)28;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h3-8,10-17,19H,1-2H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3;1D3,11D2;
InChIKeySURZMSXDNHSAJP-QWSVJUNDSA-N
MW915.19 g/mol
LogP13.35
Rot. Bonds7

About CID 162452740

CID 162452740 (PubChem CID 162452740) has the molecular formula C51H41IrN3O-2 and a molecular weight of 915.19 g/mol.

Molecular Properties

Compound NameCID 162452740
PubChem CID162452740
Molecular FormulaC51H41IrN3O-2
Molecular Weight915.19 g/mol
Exact Mass915.36
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc(C#N)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C34H21N2O.C17H20N.Ir/c1-20-14-22(18-35)10-13-25(20)29-16-32(36-19-21(29)2)28-9-5-8-27-31-15-24-12-11-23-6-3-4-7-26(23)30(24)17-33(31)37-34(27)28;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h3-8,10-17,19H,1-2H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3;1D3,11D2;
InChIKeySURZMSXDNHSAJP-QWSVJUNDSA-N
XLogP13.35
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.19
LogP ≤ 513.35
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 157362002
CID 157362002
CID 162452618
CID 162452618
CID 162452594
CID 162452594
CID 166044054
CID 166044054
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine
CID 162452873
2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452874
5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium
CID 162452785
CID 158865459
CID 158865459
8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452635
4-[4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452923
tris(4-[4-(3-deuteriopentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 159079997
CID 162452675
CID 162452675

Frequently Asked Questions

What is the IUPAC name of CID 162452740?
The IUPAC name of CID 162452740 (CID 162452740) is not available.
What is the SMILES notation for CID 162452740?
The canonical SMILES for CID 162452740 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc(C#N)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of CID 162452740?
The InChIKey is SURZMSXDNHSAJP-QWSVJUNDSA-N. The full InChI is InChI=1S/C34H21N2O.C17H20N.Ir/c1-20-14-22(18-35)10-13-25(20)29-16-32(36-19-21(29)2)28-9-5-8-27-31-15-24-12-11-23-6-3-4-7-26(23)30(24)17-33(31)37-34(27)28;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h3-8,10-17,19H,1-2H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3;1D3,11D2;.
What are the key properties of CID 162452740?
CID 162452740 has a molecular weight of 915.19 g/mol, XLogP of 13.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162452740 is sourced from PubChem (CID 162452740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).