CID 156670207

C58H49IrN7OSi-2 — CID 156670207

IUPAC—
SMILESCc1cc(-c2cc(-c3[c-]cccc3)ncc2[Si](C)(C)C)cc(C)n1.Cc1cc(C)c2c(n1)oc1c(-c3nc4ccnc(C)c4n3-c3c(-c4ccccc4)cccc3-c3ccccc3)[c-]cnc12.[Ir]
InChIInChI=1S/C37H26N5O.C21H23N2Si.Ir/c1-22-21-23(2)40-37-31(22)32-35(43-37)29(17-19-39-32)36-41-30-18-20-38-24(3)33(30)42(36)34-27(25-11-6-4-7-12-25)15-10-16-28(34)26-13-8-5-9-14-26;1-15-11-18(12-16(2)23-15)19-13-20(17-9-7-6-8-10-17)22-14-21(19)24(3,4)5;/h4-16,18-21H,1-3H3;6-9,11-14H,1-5H3;/q2*-1;
InChIKeyIOZHLAOSWCXQIJ-UHFFFAOYSA-N
MW1080.38 g/mol
LogP13.61
Rot. Bonds7

About CID 156670207

CID 156670207 (PubChem CID 156670207) has the molecular formula C58H49IrN7OSi-2 and a molecular weight of 1080.38 g/mol.

Molecular Properties

Compound NameCID 156670207
PubChem CID156670207
Molecular FormulaC58H49IrN7OSi-2
Molecular Weight1080.38 g/mol
Exact Mass1080.34
IUPAC Name—
SMILESCc1cc(-c2cc(-c3[c-]cccc3)ncc2[Si](C)(C)C)cc(C)n1.Cc1cc(C)c2c(n1)oc1c(-c3nc4ccnc(C)c4n3-c3c(-c4ccccc4)cccc3-c3ccccc3)[c-]cnc12.[Ir]
InChIInChI=1S/C37H26N5O.C21H23N2Si.Ir/c1-22-21-23(2)40-37-31(22)32-35(43-37)29(17-19-39-32)36-41-30-18-20-38-24(3)33(30)42(36)34-27(25-11-6-4-7-12-25)15-10-16-28(34)26-13-8-5-9-14-26;1-15-11-18(12-16(2)23-15)19-13-20(17-9-7-6-8-10-17)22-14-21(19)24(3,4)5;/h4-16,18-21H,1-3H3;6-9,11-14H,1-5H3;/q2*-1;
InChIKeyIOZHLAOSWCXQIJ-UHFFFAOYSA-N
XLogP13.61
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.38
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 156671822
CID 156671822
CID 156671011
CID 156671011
8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 156668216
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 156669962
2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657889
iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-(2-phenyl-5-trimethylsilyl-4-pyridinyl)benzonitrile
CID 156672326
8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 155611241
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156667498
8-[3-(2,6-diphenylphenyl)-4-methylimidazo[4,5-c]pyridin-2-yl]-2-(3-methylbutan-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 156671279
iridium;2-phenylpyridine;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-phenyl-3-pyridinyl]silane
CID 162498244
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-(2-phenylnaphthalen-1-yl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 156670916
iridium;2-methyl-8-(4-methyl-3-phenylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 164824741

Frequently Asked Questions

What is the IUPAC name of CID 156670207?
The IUPAC name of CID 156670207 (CID 156670207) is not available.
What is the SMILES notation for CID 156670207?
The canonical SMILES for CID 156670207 is Cc1cc(-c2cc(-c3[c-]cccc3)ncc2[Si](C)(C)C)cc(C)n1.Cc1cc(C)c2c(n1)oc1c(-c3nc4ccnc(C)c4n3-c3c(-c4ccccc4)cccc3-c3ccccc3)[c-]cnc12.[Ir].
What is the InChIKey of CID 156670207?
The InChIKey is IOZHLAOSWCXQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N5O.C21H23N2Si.Ir/c1-22-21-23(2)40-37-31(22)32-35(43-37)29(17-19-39-32)36-41-30-18-20-38-24(3)33(30)42(36)34-27(25-11-6-4-7-12-25)15-10-16-28(34)26-13-8-5-9-14-26;1-15-11-18(12-16(2)23-15)19-13-20(17-9-7-6-8-10-17)22-14-21(19)24(3,4)5;/h4-16,18-21H,1-3H3;6-9,11-14H,1-5H3;/q2*-1;.
What are the key properties of CID 156670207?
CID 156670207 has a molecular weight of 1080.38 g/mol, XLogP of 13.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156670207 is sourced from PubChem (CID 156670207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).