CID 176583983

C58H58IrN2O-2 — CID 176583983

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1c(C(C)C)cc(C([2H])([2H])C(C)(C)C)cc1C(C)C.[Ir]
InChIInChI=1S/C43H42NO.C15H16N.Ir/c1-25(2)34-18-28(23-43(6,7)8)19-35(26(3)4)41(34)36-21-39(44-24-27(36)5)33-15-11-14-32-38-20-30-17-16-29-12-9-10-13-31(29)37(30)22-40(38)45-42(32)33;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-14,16-22,24-26H,23H2,1-8H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3,23D2;;
InChIKeyLVQVAEGRXFIYDG-RNOVOCMWSA-N
MW996.36 g/mol
LogP16.41
Rot. Bonds7

About CID 176583983

CID 176583983 (PubChem CID 176583983) has the molecular formula C58H58IrN2O-2 and a molecular weight of 996.36 g/mol.

Molecular Properties

Compound NameCID 176583983
PubChem CID176583983
Molecular FormulaC58H58IrN2O-2
Molecular Weight996.36 g/mol
Exact Mass996.45
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1c(C(C)C)cc(C([2H])([2H])C(C)(C)C)cc1C(C)C.[Ir]
InChIInChI=1S/C43H42NO.C15H16N.Ir/c1-25(2)34-18-28(23-43(6,7)8)19-35(26(3)4)41(34)36-21-39(44-24-27(36)5)33-15-11-14-32-38-20-30-17-16-29-12-9-10-13-31(29)37(30)22-40(38)45-42(32)33;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-14,16-22,24-26H,23H2,1-8H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3,23D2;;
InChIKeyLVQVAEGRXFIYDG-RNOVOCMWSA-N
XLogP16.41
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.36
LogP ≤ 516.41
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 176583832
CID 176583832
CID 176583936
CID 176583936
CID 176583730
CID 176583730
CID 176583782
CID 176583782
CID 176817330
CID 176817330
CID 176623932
CID 176623932
CID 176817338
CID 176817338
4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 168852858
CID 176623969
CID 176623969
CID 153490160
CID 153490160
CID 176814932
CID 176814932
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120

Frequently Asked Questions

What is the IUPAC name of CID 176583983?
The IUPAC name of CID 176583983 (CID 176583983) is not available.
What is the SMILES notation for CID 176583983?
The canonical SMILES for CID 176583983 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1c(C(C)C)cc(C([2H])([2H])C(C)(C)C)cc1C(C)C.[Ir].
What is the InChIKey of CID 176583983?
The InChIKey is LVQVAEGRXFIYDG-RNOVOCMWSA-N. The full InChI is InChI=1S/C43H42NO.C15H16N.Ir/c1-25(2)34-18-28(23-43(6,7)8)19-35(26(3)4)41(34)36-21-39(44-24-27(36)5)33-15-11-14-32-38-20-30-17-16-29-12-9-10-13-31(29)37(30)22-40(38)45-42(32)33;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-14,16-22,24-26H,23H2,1-8H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3,23D2;;.
What are the key properties of CID 176583983?
CID 176583983 has a molecular weight of 996.36 g/mol, XLogP of 16.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176583983 is sourced from PubChem (CID 176583983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).