CID 176583782

C65H70IrN2O-2 — CID 176583782

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CCC(C)(C)CC1.[Ir]
InChIInChI=1S/C34H30NO.C31H40N.Ir/c1-21-20-35-31(18-28(21)23-13-15-34(2,3)16-14-23)27-10-6-9-26-30-17-24-12-11-22-7-4-5-8-25(22)29(24)19-32(30)36-33(26)27;1-19(2)24-16-26(20(3)4)30(27(17-24)21(5)6)28-15-23(12-11-22(28)7)29-18-25(13-14-32-29)31(8,9)10;/h4-9,11-12,17-20,23H,13-16H2,1-3H3;11,13-21H,1-10H3;/q2*-1;/i1D3,23D;7D3;
InChIKeyFMONUFALVNZEHP-KYYMWQBCSA-N
MW1094.55 g/mol
LogP18.94
Rot. Bonds9

About CID 176583782

CID 176583782 (PubChem CID 176583782) has the molecular formula C65H70IrN2O-2 and a molecular weight of 1094.55 g/mol.

Molecular Properties

Compound NameCID 176583782
PubChem CID176583782
Molecular FormulaC65H70IrN2O-2
Molecular Weight1094.55 g/mol
Exact Mass1094.56
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CCC(C)(C)CC1.[Ir]
InChIInChI=1S/C34H30NO.C31H40N.Ir/c1-21-20-35-31(18-28(21)23-13-15-34(2,3)16-14-23)27-10-6-9-26-30-17-24-12-11-22-7-4-5-8-25(22)29(24)19-32(30)36-33(26)27;1-19(2)24-16-26(20(3)4)30(27(17-24)21(5)6)28-15-23(12-11-22(28)7)29-18-25(13-14-32-29)31(8,9)10;/h4-9,11-12,17-20,23H,13-16H2,1-3H3;11,13-21H,1-10H3;/q2*-1;/i1D3,23D;7D3;
InChIKeyFMONUFALVNZEHP-KYYMWQBCSA-N
XLogP18.94
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.55
LogP ≤ 518.94
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 176583936
CID 176583936
CID 176583730
CID 176583730
CID 176624334
CID 176624334
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 176583832
CID 176583832
CID 176583983
CID 176583983
CID 176624417
CID 176624417
CID 176624387
CID 176624387
5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176583780
CID 177270942
CID 177270942
CID 176817330
CID 176817330
4-(1-deuteriocyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-(2,2,6,6-tetramethylcyclohexyl)-5-(trideuteriomethyl)pyridine;tetrakis(iridium);tetrakis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-4-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]pyridine)
CID 158209537

Frequently Asked Questions

What is the IUPAC name of CID 176583782?
The IUPAC name of CID 176583782 (CID 176583782) is not available.
What is the SMILES notation for CID 176583782?
The canonical SMILES for CID 176583782 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CCC(C)(C)CC1.[Ir].
What is the InChIKey of CID 176583782?
The InChIKey is FMONUFALVNZEHP-KYYMWQBCSA-N. The full InChI is InChI=1S/C34H30NO.C31H40N.Ir/c1-21-20-35-31(18-28(21)23-13-15-34(2,3)16-14-23)27-10-6-9-26-30-17-24-12-11-22-7-4-5-8-25(22)29(24)19-32(30)36-33(26)27;1-19(2)24-16-26(20(3)4)30(27(17-24)21(5)6)28-15-23(12-11-22(28)7)29-18-25(13-14-32-29)31(8,9)10;/h4-9,11-12,17-20,23H,13-16H2,1-3H3;11,13-21H,1-10H3;/q2*-1;/i1D3,23D;7D3;.
What are the key properties of CID 176583782?
CID 176583782 has a molecular weight of 1094.55 g/mol, XLogP of 18.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176583782 is sourced from PubChem (CID 176583782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).