CID 176817186

C62H55IrN3O-2 — CID 176817186

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.[Ir]
InChIInChI=1S/C46H37N2O.C16H18N.Ir/c1-27(2)37-24-33(30-14-7-6-8-15-30)25-38(28(3)4)44(37)48-43-29(5)13-11-20-41(43)47-46(48)36-19-12-18-35-40-23-32-22-21-31-16-9-10-17-34(31)39(32)26-42(40)49-45(35)36;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h6-18,20-28H,1-5H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3;1D3;
InChIKeyVCTBCNZZJYJMNP-CRFOFUJUSA-N
MW1056.40 g/mol
LogP17.07
Rot. Bonds8

About CID 176817186

CID 176817186 (PubChem CID 176817186) has the molecular formula C62H55IrN3O-2 and a molecular weight of 1056.40 g/mol.

Molecular Properties

Compound NameCID 176817186
PubChem CID176817186
Molecular FormulaC62H55IrN3O-2
Molecular Weight1056.40 g/mol
Exact Mass1056.44
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.[Ir]
InChIInChI=1S/C46H37N2O.C16H18N.Ir/c1-27(2)37-24-33(30-14-7-6-8-15-30)25-38(28(3)4)44(37)48-43-29(5)13-11-20-41(43)47-46(48)36-19-12-18-35-40-23-32-22-21-31-16-9-10-17-34(31)39(32)26-42(40)49-45(35)36;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h6-18,20-28H,1-5H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3;1D3;
InChIKeyVCTBCNZZJYJMNP-CRFOFUJUSA-N
XLogP17.07
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.40
LogP ≤ 517.07
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 171461561
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CID 177303100
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CID 176624392
CID 176624392
CID 171461742
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CID 177303184
CID 177303184
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156659546
CID 176817330
CID 176817330

Frequently Asked Questions

What is the IUPAC name of CID 176817186?
The IUPAC name of CID 176817186 (CID 176817186) is not available.
What is the SMILES notation for CID 176817186?
The canonical SMILES for CID 176817186 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.[Ir].
What is the InChIKey of CID 176817186?
The InChIKey is VCTBCNZZJYJMNP-CRFOFUJUSA-N. The full InChI is InChI=1S/C46H37N2O.C16H18N.Ir/c1-27(2)37-24-33(30-14-7-6-8-15-30)25-38(28(3)4)44(37)48-43-29(5)13-11-20-41(43)47-46(48)36-19-12-18-35-40-23-32-22-21-31-16-9-10-17-34(31)39(32)26-42(40)49-45(35)36;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h6-18,20-28H,1-5H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3;1D3;.
What are the key properties of CID 176817186?
CID 176817186 has a molecular weight of 1056.40 g/mol, XLogP of 17.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176817186 is sourced from PubChem (CID 176817186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).