CID 176583936

C62H66IrN2O-2 — CID 176583936

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)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C31H26NO.C31H40N.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;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;/h5-10,12-16,18H,17H2,1-4H3;11,13-21H,1-10H3;/q2*-1;/i1D3,17D2;7D3;
InChIKeyHEXQXRKKIRVQOU-XUPHKFJFSA-N
MW1055.49 g/mol
LogP17.84
Rot. Bonds9

About CID 176583936

CID 176583936 (PubChem CID 176583936) has the molecular formula C62H66IrN2O-2 and a molecular weight of 1055.49 g/mol.

Molecular Properties

Compound NameCID 176583936
PubChem CID176583936
Molecular FormulaC62H66IrN2O-2
Molecular Weight1055.49 g/mol
Exact Mass1055.53
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)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C31H26NO.C31H40N.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;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;/h5-10,12-16,18H,17H2,1-4H3;11,13-21H,1-10H3;/q2*-1;/i1D3,17D2;7D3;
InChIKeyHEXQXRKKIRVQOU-XUPHKFJFSA-N
XLogP17.84
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.49
LogP ≤ 517.84
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'}

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Related Compounds

CID 176583782
CID 176583782
CID 176583730
CID 176583730
CID 176583983
CID 176583983
CID 176583832
CID 176583832
CID 177270942
CID 177270942
CID 176584000
CID 176584000
CID 176817330
CID 176817330
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 158865459
CID 158865459
4-(deuteriomethyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 162454588
CID 176623932
CID 176623932
CID 176814932
CID 176814932

Frequently Asked Questions

What is the IUPAC name of CID 176583936?
The IUPAC name of CID 176583936 (CID 176583936) is not available.
What is the SMILES notation for CID 176583936?
The canonical SMILES for CID 176583936 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)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of CID 176583936?
The InChIKey is HEXQXRKKIRVQOU-XUPHKFJFSA-N. The full InChI is InChI=1S/C31H26NO.C31H40N.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;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;/h5-10,12-16,18H,17H2,1-4H3;11,13-21H,1-10H3;/q2*-1;/i1D3,17D2;7D3;.
What are the key properties of CID 176583936?
CID 176583936 has a molecular weight of 1055.49 g/mol, XLogP of 17.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176583936 is sourced from PubChem (CID 176583936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).