CID 156671822

C41H45IrN5OSi-2 — CID 156671822

IUPAC—
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(C)c2c(n1)oc1c(-c3nc4ccccc4n3C(C)(C)C)[c-]cnc12.[Ir]
InChIInChI=1S/C23H21N4O.C18H24NSi.Ir/c1-13-12-14(2)25-22-18(13)19-20(28-22)15(10-11-24-19)21-26-16-8-6-7-9-17(16)27(21)23(3,4)5;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h6-9,11-12H,1-5H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyAMJGEBAVFQDXBB-UHFFFAOYSA-N
MW844.15 g/mol
LogP9.85
Rot. Bonds5

About CID 156671822

CID 156671822 (PubChem CID 156671822) has the molecular formula C41H45IrN5OSi-2 and a molecular weight of 844.15 g/mol.

Molecular Properties

Compound NameCID 156671822
PubChem CID156671822
Molecular FormulaC41H45IrN5OSi-2
Molecular Weight844.15 g/mol
Exact Mass844.30
IUPAC Name—
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(C)c2c(n1)oc1c(-c3nc4ccccc4n3C(C)(C)C)[c-]cnc12.[Ir]
InChIInChI=1S/C23H21N4O.C18H24NSi.Ir/c1-13-12-14(2)25-22-18(13)19-20(28-22)15(10-11-24-19)21-26-16-8-6-7-9-17(16)27(21)23(3,4)5;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h6-9,11-12H,1-5H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyAMJGEBAVFQDXBB-UHFFFAOYSA-N
XLogP9.85
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.15
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 156671011
CID 156671011
8-(1-tert-butylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156671913
2,5-dimethyl-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670634
iridium;2-methyl-5-propan-2-yl-8-(1-propan-2-ylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670506
iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156672373
2-tert-butyl-8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-5-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156667742
8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156667971
8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670140
iridium;8-(1-methylbenzimidazol-2-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156668291
iridium;2-phenyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670648
8-(1-benzylbenzimidazol-2-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156669372
CID 156670207
CID 156670207

Frequently Asked Questions

What is the IUPAC name of CID 156671822?
The IUPAC name of CID 156671822 (CID 156671822) is not available.
What is the SMILES notation for CID 156671822?
The canonical SMILES for CID 156671822 is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1cc(C)c2c(n1)oc1c(-c3nc4ccccc4n3C(C)(C)C)[c-]cnc12.[Ir].
What is the InChIKey of CID 156671822?
The InChIKey is AMJGEBAVFQDXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N4O.C18H24NSi.Ir/c1-13-12-14(2)25-22-18(13)19-20(28-22)15(10-11-24-19)21-26-16-8-6-7-9-17(16)27(21)23(3,4)5;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h6-9,11-12H,1-5H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.
What are the key properties of CID 156671822?
CID 156671822 has a molecular weight of 844.15 g/mol, XLogP of 9.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156671822 is sourced from PubChem (CID 156671822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).