CID 156659114

C59H43IrN3SSi-2 — CID 156659114

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1cc2sc3cc4ccc5ccccc5c4cc3c2cc1-c1nc2ccccc2n1-c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C45H27N2S.C14H16NSi.Ir/c1-3-12-29(13-4-1)35-18-11-19-36(30-14-5-2-6-15-30)44(35)47-41-21-10-9-20-40(41)46-45(47)33-24-25-42-38(26-33)39-28-37-32(27-43(39)48-42)23-22-31-16-7-8-17-34(31)37;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-23,25-28H;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyKXDIWUOHXOYEQW-UHFFFAOYSA-N
MW1046.38 g/mol
LogP15.59
Rot. Bonds6

About CID 156659114

CID 156659114 (PubChem CID 156659114) has the molecular formula C59H43IrN3SSi-2 and a molecular weight of 1046.38 g/mol.

Molecular Properties

Compound NameCID 156659114
PubChem CID156659114
Molecular FormulaC59H43IrN3SSi-2
Molecular Weight1046.38 g/mol
Exact Mass1046.26
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1cc2sc3cc4ccc5ccccc5c4cc3c2cc1-c1nc2ccccc2n1-c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C45H27N2S.C14H16NSi.Ir/c1-3-12-29(13-4-1)35-18-11-19-36(30-14-5-2-6-15-30)44(35)47-41-21-10-9-20-40(41)46-45(47)33-24-25-42-38(26-33)39-28-37-32(27-43(39)48-42)23-22-31-16-7-8-17-34(31)37;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-23,25-28H;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyKXDIWUOHXOYEQW-UHFFFAOYSA-N
XLogP15.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.38
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156659592
iridium;2-methyl-6-[1-(2-phenylphenyl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156671887
2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 167332821
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-phenyl-7-(trideuteriomethyl)-2H-carbazol-2-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156657451
iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 164790859
iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 156670158
CID 156657486
CID 156657486
8-(1-dibenzothiophen-3-ylbenzimidazol-2-yl)-5-methyl-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156667765
CID 176823422
CID 176823422
iridium;21-(3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176784321
CID 171461615
CID 171461615
2-[3-(3-fluoro-1-benzofuran-2-yl)benzene-6-id-1-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176590459

Frequently Asked Questions

What is the IUPAC name of CID 156659114?
The IUPAC name of CID 156659114 (CID 156659114) is not available.
What is the SMILES notation for CID 156659114?
The canonical SMILES for CID 156659114 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1cc2sc3cc4ccc5ccccc5c4cc3c2cc1-c1nc2ccccc2n1-c1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of CID 156659114?
The InChIKey is KXDIWUOHXOYEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N2S.C14H16NSi.Ir/c1-3-12-29(13-4-1)35-18-11-19-36(30-14-5-2-6-15-30)44(35)47-41-21-10-9-20-40(41)46-45(47)33-24-25-42-38(26-33)39-28-37-32(27-43(39)48-42)23-22-31-16-7-8-17-34(31)37;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-23,25-28H;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 156659114?
CID 156659114 has a molecular weight of 1046.38 g/mol, XLogP of 15.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156659114 is sourced from PubChem (CID 156659114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).