CID 162777290

C39H38IrN2OS-2 — CID 162777290

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-]cc3oc4cccc5sc2c3c45)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C22H18NOS.C17H20N.Ir/c1-22(2,3)12-13-9-10-23-15(11-13)14-7-8-17-20-19-16(24-17)5-4-6-18(19)25-21(14)20;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h4-6,8-11H,12H2,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i12D2;1D3,11D2;
InChIKeyXVWRAJHPFDKAKQ-QCMJXTMTSA-N
MW782.07 g/mol
LogP11.13
Rot. Bonds5

About CID 162777290

CID 162777290 (PubChem CID 162777290) has the molecular formula C39H38IrN2OS-2 and a molecular weight of 782.07 g/mol.

Molecular Properties

Compound NameCID 162777290
PubChem CID162777290
Molecular FormulaC39H38IrN2OS-2
Molecular Weight782.07 g/mol
Exact Mass782.28
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-]cc3oc4cccc5sc2c3c45)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C22H18NOS.C17H20N.Ir/c1-22(2,3)12-13-9-10-23-15(11-13)14-7-8-17-20-19-16(24-17)5-4-6-18(19)25-21(14)20;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h4-6,8-11H,12H2,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i12D2;1D3,11D2;
InChIKeyXVWRAJHPFDKAKQ-QCMJXTMTSA-N
XLogP11.13
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.07
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

CID 162777281
CID 162777281
CID 162777121
CID 162777121
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 163753688
CID 163753688
CID 162777263
CID 162777263
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 166044054
CID 166044054
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
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 163858726
CID 163858726
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168829698
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

Frequently Asked Questions

What is the IUPAC name of CID 162777290?
The IUPAC name of CID 162777290 (CID 162777290) is not available.
What is the SMILES notation for CID 162777290?
The canonical SMILES for CID 162777290 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]cc3oc4cccc5sc2c3c45)c1)C(C)(C)C.[Ir].
What is the InChIKey of CID 162777290?
The InChIKey is XVWRAJHPFDKAKQ-QCMJXTMTSA-N. The full InChI is InChI=1S/C22H18NOS.C17H20N.Ir/c1-22(2,3)12-13-9-10-23-15(11-13)14-7-8-17-20-19-16(24-17)5-4-6-18(19)25-21(14)20;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h4-6,8-11H,12H2,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i12D2;1D3,11D2;.
What are the key properties of CID 162777290?
CID 162777290 has a molecular weight of 782.07 g/mol, XLogP of 11.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162777290 is sourced from PubChem (CID 162777290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).