CID 158865459

C68H60IrN2O-2 — CID 158865459

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1cc(-c2cc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1-c1ccc(C2([2H])CCCC2)cc1.[Ir]
InChIInChI=1S/C45H36NO.C23H24N.Ir/c1-27-22-39(28(2)21-38(27)33-17-15-31(16-18-33)30-9-4-5-10-30)40-24-43(46-26-29(40)3)37-14-8-13-36-42-23-34-20-19-32-11-6-7-12-35(32)41(34)25-44(42)47-45(36)37;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;/h6-8,11-13,15-26,30H,4-5,9-10H2,1-3H3;5-11,13-14,16H,15H2,1-4H3;/q2*-1;/i1D3,2D3,3D3,30D;1D3,15D2;
InChIKeySSRQUXMKZLOHHO-IRNYBWCDSA-N
MW1128.55 g/mol
LogP18.78
Rot. Bonds11

About CID 158865459

CID 158865459 (PubChem CID 158865459) has the molecular formula C68H60IrN2O-2 and a molecular weight of 1128.55 g/mol.

Molecular Properties

Compound NameCID 158865459
PubChem CID158865459
Molecular FormulaC68H60IrN2O-2
Molecular Weight1128.55 g/mol
Exact Mass1128.53
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1cc(-c2cc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1-c1ccc(C2([2H])CCCC2)cc1.[Ir]
InChIInChI=1S/C45H36NO.C23H24N.Ir/c1-27-22-39(28(2)21-38(27)33-17-15-31(16-18-33)30-9-4-5-10-30)40-24-43(46-26-29(40)3)37-14-8-13-36-42-23-34-20-19-32-11-6-7-12-35(32)41(34)25-44(42)47-45(36)37;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;/h6-8,11-13,15-26,30H,4-5,9-10H2,1-3H3;5-11,13-14,16H,15H2,1-4H3;/q2*-1;/i1D3,2D3,3D3,30D;1D3,15D2;
InChIKeySSRQUXMKZLOHHO-IRNYBWCDSA-N
XLogP18.78
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.55
LogP ≤ 518.78
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

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
4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(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 162452878
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(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 162452702
CID 162452568
CID 162452568
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 156621826
CID 162452675
CID 162452675
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
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium
CID 162452786
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-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 159799810
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
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 162452631
CID 162452618
CID 162452618

Frequently Asked Questions

What is the IUPAC name of CID 158865459?
The IUPAC name of CID 158865459 (CID 158865459) is not available.
What is the SMILES notation for CID 158865459?
The canonical SMILES for CID 158865459 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1cc(-c2cc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1-c1ccc(C2([2H])CCCC2)cc1.[Ir].
What is the InChIKey of CID 158865459?
The InChIKey is SSRQUXMKZLOHHO-IRNYBWCDSA-N. The full InChI is InChI=1S/C45H36NO.C23H24N.Ir/c1-27-22-39(28(2)21-38(27)33-17-15-31(16-18-33)30-9-4-5-10-30)40-24-43(46-26-29(40)3)37-14-8-13-36-42-23-34-20-19-32-11-6-7-12-35(32)41(34)25-44(42)47-45(36)37;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;/h6-8,11-13,15-26,30H,4-5,9-10H2,1-3H3;5-11,13-14,16H,15H2,1-4H3;/q2*-1;/i1D3,2D3,3D3,30D;1D3,15D2;.
What are the key properties of CID 158865459?
CID 158865459 has a molecular weight of 1128.55 g/mol, XLogP of 18.78, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158865459 is sourced from PubChem (CID 158865459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).