CID 154588048

C35H35IrN3S-2 — CID 154588048

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(C2=NC=C(C)C(C)C2)cc1.[2H]c1ccnc(-c2[c-]cccc3cncc(C4CCCC4)c3sc2)c1[2H].[Ir]
InChIInChI=1S/C21H19N2S.C14H16N.Ir/c1-2-8-16(7-1)19-14-22-13-17-9-3-4-10-18(15-24-21(17)19)20-11-5-6-12-23-20;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-6,9,11-16H,1-2,7-8H2;4-6,9,11H,8H2,1-3H3;/q2*-1;/b9-3-,18-15+;;/i5D,11D;1D3;
InChIKeyDJXOQGBHVDMPLI-WRFOGBJNSA-N
MW727.00 g/mol
LogP9.47
Rot. Bonds4

About CID 154588048

CID 154588048 (PubChem CID 154588048) has the molecular formula C35H35IrN3S-2 and a molecular weight of 727.00 g/mol.

Molecular Properties

Compound NameCID 154588048
PubChem CID154588048
Molecular FormulaC35H35IrN3S-2
Molecular Weight727.00 g/mol
Exact Mass727.25
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(C2=NC=C(C)C(C)C2)cc1.[2H]c1ccnc(-c2[c-]cccc3cncc(C4CCCC4)c3sc2)c1[2H].[Ir]
InChIInChI=1S/C21H19N2S.C14H16N.Ir/c1-2-8-16(7-1)19-14-22-13-17-9-3-4-10-18(15-24-21(17)19)20-11-5-6-12-23-20;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-6,9,11-16H,1-2,7-8H2;4-6,9,11H,8H2,1-3H3;/q2*-1;/b9-3-,18-15+;;/i5D,11D;1D3;
InChIKeyDJXOQGBHVDMPLI-WRFOGBJNSA-N
XLogP9.47
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.00
LogP ≤ 59.47
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 154587877
CID 154587877
2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine
CID 154587699
2-(4H-1-benzothionin-4-id-3-yl)-3,4,5,6-tetradeuteriopyridine;2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)pyridine;iridium
CID 154587813
bis(2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine);5-(1-deuteriocyclopropyl)-2-(4-methylcyclohexa-1,3-dien-1-yl)pyridine;3,4-dideuterio-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)-3,4-dihydropyridine;3,4-dideuterio-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine;2,3,4,5-tetradeuterio-6-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine
CID 157307139
2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 154588053
iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[3-[4-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 164791666
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936
bis(2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine);2-cyclohexa-1,3-dien-1-yl-4-methyl-5-(trideuteriomethyl)pyridine;5-cyclohexyl-4-methyl-2-phenyl-3,4-dihydropyridine;4-ethyl-2-phenyl-5-propan-2-ylpyridine;pentakis(iridium);5-methyl-2-(4-methylbenzene-6-id-1-yl)-3,4-dihydropyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-3H-dibenzofuran-3-id-4-yl]pyridine;3,4,5,6-tetradeuterio-2-(3H-dibenzofuran-3-id-4-yl)-3,4-dihydropyridine;2,3,4,5-tetradeuterio-6-[6,7,9-trideuterio-8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine
CID 159350519
iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 167377374
2-(4-cyclopentyl-3-pyridinyl)-4-(4-methylphenyl)-1,3-thiazole
CID 91570843
iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)
CID 156686859
iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 140825794

Frequently Asked Questions

What is the IUPAC name of CID 154588048?
The IUPAC name of CID 154588048 (CID 154588048) is not available.
What is the SMILES notation for CID 154588048?
The canonical SMILES for CID 154588048 is [2H]C([2H])([2H])c1c[c-]c(C2=NC=C(C)C(C)C2)cc1.[2H]c1ccnc(-c2[c-]cccc3cncc(C4CCCC4)c3sc2)c1[2H].[Ir].
What is the InChIKey of CID 154588048?
The InChIKey is DJXOQGBHVDMPLI-WRFOGBJNSA-N. The full InChI is InChI=1S/C21H19N2S.C14H16N.Ir/c1-2-8-16(7-1)19-14-22-13-17-9-3-4-10-18(15-24-21(17)19)20-11-5-6-12-23-20;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-6,9,11-16H,1-2,7-8H2;4-6,9,11H,8H2,1-3H3;/q2*-1;/b9-3-,18-15+;;/i5D,11D;1D3;.
What are the key properties of CID 154588048?
CID 154588048 has a molecular weight of 727.00 g/mol, XLogP of 9.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154588048 is sourced from PubChem (CID 154588048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).