CID 162777281

C41H40IrN2O-2 — CID 162777281

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]cc3oc4cccc5ccc2c3c54)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C24H20NO.C17H20N.Ir/c1-24(2,3)14-15-11-12-25-19(13-15)17-9-10-21-23-18(17)8-7-16-5-4-6-20(26-21)22(16)23;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h4-8,10-13H,14H2,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i14D2;1D3,11D2;
InChIKeyJSAQLKUGHAOTOJ-VAIIKDJFSA-N
MW776.04 g/mol
LogP11.07
Rot. Bonds5

About CID 162777281

CID 162777281 (PubChem CID 162777281) has the molecular formula C41H40IrN2O-2 and a molecular weight of 776.04 g/mol.

Molecular Properties

Compound NameCID 162777281
PubChem CID162777281
Molecular FormulaC41H40IrN2O-2
Molecular Weight776.04 g/mol
Exact Mass776.32
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]cc3oc4cccc5ccc2c3c54)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C24H20NO.C17H20N.Ir/c1-24(2,3)14-15-11-12-25-19(13-15)17-9-10-21-23-18(17)8-7-16-5-4-6-20(26-21)22(16)23;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h4-8,10-13H,14H2,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i14D2;1D3,11D2;
InChIKeyJSAQLKUGHAOTOJ-VAIIKDJFSA-N
XLogP11.07
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.04
LogP ≤ 511.07
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 162777290
CID 162777290
CID 162777121
CID 162777121
CID 162777501
CID 162777501
CID 163858726
CID 163858726
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
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane
CID 166043851
CID 166044054
CID 166044054
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(3H-naphtho[2,3-b][1]benzofuran-3-id-2-yl)pyridine;5-(dideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 166043925
CID 163753688
CID 163753688
CID 162777263
CID 162777263
CID 166044009
CID 166044009
carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 163691018

Frequently Asked Questions

What is the IUPAC name of CID 162777281?
The IUPAC name of CID 162777281 (CID 162777281) is not available.
What is the SMILES notation for CID 162777281?
The canonical SMILES for CID 162777281 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]cc3oc4cccc5ccc2c3c54)c1)C(C)(C)C.[Ir].
What is the InChIKey of CID 162777281?
The InChIKey is JSAQLKUGHAOTOJ-VAIIKDJFSA-N. The full InChI is InChI=1S/C24H20NO.C17H20N.Ir/c1-24(2,3)14-15-11-12-25-19(13-15)17-9-10-21-23-18(17)8-7-16-5-4-6-20(26-21)22(16)23;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h4-8,10-13H,14H2,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i14D2;1D3,11D2;.
What are the key properties of CID 162777281?
CID 162777281 has a molecular weight of 776.04 g/mol, XLogP of 11.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162777281 is sourced from PubChem (CID 162777281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).