CID 162777121

C37H32IrN2O-2 — CID 162777121

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]cc3ccc4cccc5oc2c3c45)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C24H20NO.C13H12N.Ir/c1-24(2,3)14-15-11-12-25-19(13-15)18-10-9-17-8-7-16-5-4-6-20-21(16)22(17)23(18)26-20;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-9,11-13H,14H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i14D2;1D3,2D3;
InChIKeyINUTWKLVEYYBFO-BPDJLABESA-N
MW720.94 g/mol
LogP9.79
Rot. Bonds5

About CID 162777121

CID 162777121 (PubChem CID 162777121) has the molecular formula C37H32IrN2O-2 and a molecular weight of 720.94 g/mol.

Molecular Properties

Compound NameCID 162777121
PubChem CID162777121
Molecular FormulaC37H32IrN2O-2
Molecular Weight720.94 g/mol
Exact Mass721.27
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]cc3ccc4cccc5oc2c3c45)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C24H20NO.C13H12N.Ir/c1-24(2,3)14-15-11-12-25-19(13-15)18-10-9-17-8-7-16-5-4-6-20-21(16)22(17)23(18)26-20;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-9,11-13H,14H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i14D2;1D3,2D3;
InChIKeyINUTWKLVEYYBFO-BPDJLABESA-N
XLogP9.79
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 59.79
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

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CID 162777281
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CID 162777290
CID 162777290
CID 163753688
CID 163753688
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162707340
CID 166044054
CID 166044054
6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156665414
CID 166044009
CID 166044009
CID 162777501
CID 162777501
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172522931
CID 162777263
CID 162777263
CID 162777253
CID 162777253

Frequently Asked Questions

What is the IUPAC name of CID 162777121?
The IUPAC name of CID 162777121 (CID 162777121) is not available.
What is the SMILES notation for CID 162777121?
The canonical SMILES for CID 162777121 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]cc3ccc4cccc5oc2c3c45)c1)C(C)(C)C.[Ir].
What is the InChIKey of CID 162777121?
The InChIKey is INUTWKLVEYYBFO-BPDJLABESA-N. The full InChI is InChI=1S/C24H20NO.C13H12N.Ir/c1-24(2,3)14-15-11-12-25-19(13-15)18-10-9-17-8-7-16-5-4-6-20-21(16)22(17)23(18)26-20;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-9,11-13H,14H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i14D2;1D3,2D3;.
What are the key properties of CID 162777121?
CID 162777121 has a molecular weight of 720.94 g/mol, XLogP of 9.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162777121 is sourced from PubChem (CID 162777121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).