CID 176756670

C54H51IrN3O+ — CID 176756670

IUPAC—
SMILESCC(C)(C)[n+]1[c-]n(-c2[c-]cccc2)cc1.[2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)ncc1C([2H])([2H])[2H].[Ir+3]
InChIInChI=1S/C41H36NO.C13H15N2.Ir/c1-25-20-29(27-16-18-41(3,4)19-17-27)14-15-31(25)35-22-38(42-24-26(35)2)34-11-7-10-33-37-21-30-13-12-28-8-5-6-9-32(28)36(30)23-39(37)43-40(33)34;1-13(2,3)15-10-9-14(11-15)12-7-5-4-6-8-12;/h5-10,12-15,20-24,27H,16-19H2,1-4H3;4-7,9-10H,1-3H3;/q2*-1;+3/i1D3,2D3,15D,27D;;
InChIKeyGUUFEXZKFCCJDP-IOWGYYSISA-N
MW958.29 g/mol
LogP13.84
Rot. Bonds6

About CID 176756670

CID 176756670 (PubChem CID 176756670) has the molecular formula C54H51IrN3O+ and a molecular weight of 958.29 g/mol.

Molecular Properties

Compound NameCID 176756670
PubChem CID176756670
Molecular FormulaC54H51IrN3O+
Molecular Weight958.29 g/mol
Exact Mass958.42
IUPAC Name—
SMILESCC(C)(C)[n+]1[c-]n(-c2[c-]cccc2)cc1.[2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)ncc1C([2H])([2H])[2H].[Ir+3]
InChIInChI=1S/C41H36NO.C13H15N2.Ir/c1-25-20-29(27-16-18-41(3,4)19-17-27)14-15-31(25)35-22-38(42-24-26(35)2)34-11-7-10-33-37-21-30-13-12-28-8-5-6-9-32(28)36(30)23-39(37)43-40(33)34;1-13(2,3)15-10-9-14(11-15)12-7-5-4-6-8-12;/h5-10,12-15,20-24,27H,16-19H2,1-4H3;4-7,9-10H,1-3H3;/q2*-1;+3/i1D3,2D3,15D,27D;;
InChIKeyGUUFEXZKFCCJDP-IOWGYYSISA-N
XLogP13.84
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.29
LogP ≤ 513.84
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 176624417
CID 176624417
CID 169040326
CID 169040326
5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 176583917
CID 158865459
CID 158865459
4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium
CID 176583968
CID 176624334
CID 176624334
5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium
CID 162452860
CID 176583782
CID 176583782
CID 176623932
CID 176623932
4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 169301517
6-[4-[2-deuterio-4-(4-deuterio-1,1-dimethylgerminan-4-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176802804
8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 170521593

Frequently Asked Questions

What is the IUPAC name of CID 176756670?
The IUPAC name of CID 176756670 (CID 176756670) is not available.
What is the SMILES notation for CID 176756670?
The canonical SMILES for CID 176756670 is CC(C)(C)[n+]1[c-]n(-c2[c-]cccc2)cc1.[2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)ncc1C([2H])([2H])[2H].[Ir+3].
What is the InChIKey of CID 176756670?
The InChIKey is GUUFEXZKFCCJDP-IOWGYYSISA-N. The full InChI is InChI=1S/C41H36NO.C13H15N2.Ir/c1-25-20-29(27-16-18-41(3,4)19-17-27)14-15-31(25)35-22-38(42-24-26(35)2)34-11-7-10-33-37-21-30-13-12-28-8-5-6-9-32(28)36(30)23-39(37)43-40(33)34;1-13(2,3)15-10-9-14(11-15)12-7-5-4-6-8-12;/h5-10,12-15,20-24,27H,16-19H2,1-4H3;4-7,9-10H,1-3H3;/q2*-1;+3/i1D3,2D3,15D,27D;;.
What are the key properties of CID 176756670?
CID 176756670 has a molecular weight of 958.29 g/mol, XLogP of 13.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176756670 is sourced from PubChem (CID 176756670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).