CID 176865627

C58H52FIrN3O-2 — CID 176865627

IUPAC—
SMILESCC1(C)CCC(C)(C)c2cc(-n3c(-c4[c-]cc(F)cc4)nc4ccccc43)ccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C31H26NO.C27H26FN2.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;1-26(2)15-16-27(3,4)22-17-20(13-14-21(22)26)30-24-8-6-5-7-23(24)29-25(30)18-9-11-19(28)12-10-18;/h5-10,12-16,18H,17H2,1-4H3;5-9,11-14,17H,15-16H2,1-4H3;/q2*-1;/i1D3,17D2;;
InChIKeyKXNDGESNVZIORW-SWTWTNFSSA-N
MW1023.32 g/mol
LogP15.63
Rot. Bonds5

About CID 176865627

CID 176865627 (PubChem CID 176865627) has the molecular formula C58H52FIrN3O-2 and a molecular weight of 1023.32 g/mol.

Molecular Properties

Compound NameCID 176865627
PubChem CID176865627
Molecular FormulaC58H52FIrN3O-2
Molecular Weight1023.32 g/mol
Exact Mass1023.40
IUPAC Name—
SMILESCC1(C)CCC(C)(C)c2cc(-n3c(-c4[c-]cc(F)cc4)nc4ccccc43)ccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C31H26NO.C27H26FN2.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;1-26(2)15-16-27(3,4)22-17-20(13-14-21(22)26)30-24-8-6-5-7-23(24)29-25(30)18-9-11-19(28)12-10-18;/h5-10,12-16,18H,17H2,1-4H3;5-9,11-14,17H,15-16H2,1-4H3;/q2*-1;/i1D3,17D2;;
InChIKeyKXNDGESNVZIORW-SWTWTNFSSA-N
XLogP15.63
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.32
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 176814972
CID 176814972
CID 153490160
CID 153490160
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 162708430

Frequently Asked Questions

What is the IUPAC name of CID 176865627?
The IUPAC name of CID 176865627 (CID 176865627) is not available.
What is the SMILES notation for CID 176865627?
The canonical SMILES for CID 176865627 is CC1(C)CCC(C)(C)c2cc(-n3c(-c4[c-]cc(F)cc4)nc4ccccc43)ccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of CID 176865627?
The InChIKey is KXNDGESNVZIORW-SWTWTNFSSA-N. The full InChI is InChI=1S/C31H26NO.C27H26FN2.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;1-26(2)15-16-27(3,4)22-17-20(13-14-21(22)26)30-24-8-6-5-7-23(24)29-25(30)18-9-11-19(28)12-10-18;/h5-10,12-16,18H,17H2,1-4H3;5-9,11-14,17H,15-16H2,1-4H3;/q2*-1;/i1D3,17D2;;.
What are the key properties of CID 176865627?
CID 176865627 has a molecular weight of 1023.32 g/mol, XLogP of 15.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176865627 is sourced from PubChem (CID 176865627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).