CID 176846644

C56H58IrN2O-2 — CID 176846644

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c3c2oc2c3ccc3ccc4ccccc4c32)cc1C1([2H])CCC2(CCC(C)(C)CC2)CC1.[Ir]
InChIInChI=1S/C40H40NO.C16H18N.Ir/c1-25-9-13-31(37-35(25)32-14-12-29-11-10-27-7-5-6-8-30(27)36(29)38(32)42-37)34-23-33(26(2)24-41-34)28-15-17-40(18-16-28)21-19-39(3,4)20-22-40;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h5-12,14,23-24,28H,15-22H2,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i1D3,2D3,28D;1D3;
InChIKeyHXDWBDRHNVKTNF-WOHPVHGESA-N
MW977.37 g/mol
LogP15.77
Rot. Bonds6

About CID 176846644

CID 176846644 (PubChem CID 176846644) has the molecular formula C56H58IrN2O-2 and a molecular weight of 977.37 g/mol.

Molecular Properties

Compound NameCID 176846644
PubChem CID176846644
Molecular FormulaC56H58IrN2O-2
Molecular Weight977.37 g/mol
Exact Mass977.48
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c3c2oc2c3ccc3ccc4ccccc4c32)cc1C1([2H])CCC2(CCC(C)(C)CC2)CC1.[Ir]
InChIInChI=1S/C40H40NO.C16H18N.Ir/c1-25-9-13-31(37-35(25)32-14-12-29-11-10-27-7-5-6-8-30(27)36(29)38(32)42-37)34-23-33(26(2)24-41-34)28-15-17-40(18-16-28)21-19-39(3,4)20-22-40;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h5-12,14,23-24,28H,15-22H2,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i1D3,2D3,28D;1D3;
InChIKeyHXDWBDRHNVKTNF-WOHPVHGESA-N
XLogP15.77
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.37
LogP ≤ 515.77
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 162452652
CID 162452652
CID 176624334
CID 176624334
CID 162452766
CID 162452766
4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162454640
4-(1-deuterio-4,4-dimethylcyclohexyl)-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl]pyridine
CID 176846602
CID 176624387
CID 176624387
CID 162452568
CID 162452568
CID 162452827
CID 162452827
CID 176624417
CID 176624417
4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162454597
4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 176846616
5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium
CID 162452860

Frequently Asked Questions

What is the IUPAC name of CID 176846644?
The IUPAC name of CID 176846644 (CID 176846644) is not available.
What is the SMILES notation for CID 176846644?
The canonical SMILES for CID 176846644 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c3c2oc2c3ccc3ccc4ccccc4c32)cc1C1([2H])CCC2(CCC(C)(C)CC2)CC1.[Ir].
What is the InChIKey of CID 176846644?
The InChIKey is HXDWBDRHNVKTNF-WOHPVHGESA-N. The full InChI is InChI=1S/C40H40NO.C16H18N.Ir/c1-25-9-13-31(37-35(25)32-14-12-29-11-10-27-7-5-6-8-30(27)36(29)38(32)42-37)34-23-33(26(2)24-41-34)28-15-17-40(18-16-28)21-19-39(3,4)20-22-40;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h5-12,14,23-24,28H,15-22H2,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i1D3,2D3,28D;1D3;.
What are the key properties of CID 176846644?
CID 176846644 has a molecular weight of 977.37 g/mol, XLogP of 15.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176846644 is sourced from PubChem (CID 176846644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).