CID 153450247

C59H64IrN2O-2 — CID 153450247

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(ccc5cc(C6([2H])CCC7(CCCCC7)CC6)ccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C42H44NO.C17H20N.Ir/c1-27-26-43-38(23-32(27)25-41(2,3)4)35-10-8-9-34-37-22-31-12-11-30-21-29(13-14-33(30)36(31)24-39(37)44-40(34)35)28-15-19-42(20-16-28)17-6-5-7-18-42;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h8-9,11-14,21-24,26,28H,5-7,15-20,25H2,1-4H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,25D2,28D;1D3,11D2;
InChIKeyKAQCMPBRKQWEDX-HGZOMTQGSA-N
MW1020.46 g/mol
LogP16.70
Rot. Bonds7

About CID 153450247

CID 153450247 (PubChem CID 153450247) has the molecular formula C59H64IrN2O-2 and a molecular weight of 1020.46 g/mol.

Molecular Properties

Compound NameCID 153450247
PubChem CID153450247
Molecular FormulaC59H64IrN2O-2
Molecular Weight1020.46 g/mol
Exact Mass1020.53
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(ccc5cc(C6([2H])CCC7(CCCCC7)CC6)ccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C42H44NO.C17H20N.Ir/c1-27-26-43-38(23-32(27)25-41(2,3)4)35-10-8-9-34-37-22-31-12-11-30-21-29(13-14-33(30)36(31)24-39(37)44-40(34)35)28-15-19-42(20-16-28)17-6-5-7-18-42;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h8-9,11-14,21-24,26,28H,5-7,15-20,25H2,1-4H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,25D2,28D;1D3,11D2;
InChIKeyKAQCMPBRKQWEDX-HGZOMTQGSA-N
XLogP16.70
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.46
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 158865459
CID 158865459
CID 176624387
CID 176624387
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
CID 159547235
CID 159547235
CID 162452568
CID 162452568
CID 162452618
CID 162452618
CID 166044054
CID 166044054
CID 162452740
CID 162452740
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452850
4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452571
CID 176822432
CID 176822432
tris(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;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 158027405

Frequently Asked Questions

What is the IUPAC name of CID 153450247?
The IUPAC name of CID 153450247 (CID 153450247) is not available.
What is the SMILES notation for CID 153450247?
The canonical SMILES for CID 153450247 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(ccc5cc(C6([2H])CCC7(CCCCC7)CC6)ccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of CID 153450247?
The InChIKey is KAQCMPBRKQWEDX-HGZOMTQGSA-N. The full InChI is InChI=1S/C42H44NO.C17H20N.Ir/c1-27-26-43-38(23-32(27)25-41(2,3)4)35-10-8-9-34-37-22-31-12-11-30-21-29(13-14-33(30)36(31)24-39(37)44-40(34)35)28-15-19-42(20-16-28)17-6-5-7-18-42;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h8-9,11-14,21-24,26,28H,5-7,15-20,25H2,1-4H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,25D2,28D;1D3,11D2;.
What are the key properties of CID 153450247?
CID 153450247 has a molecular weight of 1020.46 g/mol, XLogP of 16.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153450247 is sourced from PubChem (CID 153450247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).