CID 58828389

C49H45N6O4Si2 — CID 58828389

IUPAC—
SMILESC[Si](C)CC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C[Si](C)(C)C)ccc3-4)ncn1-2
InChIInChI=1S/C49H45N6O4Si2/c1-60(2)26-12-14-34-19-21-40-38(28-34)44(36-15-8-6-9-16-36)50-30-42-46(52-32-54(40)42)48(56)58-24-13-25-59-49(57)47-43-31-51-45(37-17-10-7-11-18-37)39-29-35(23-27-61(3,4)5)20-22-41(39)55(43)33-53-47/h6-11,15-22,28-29,32-33H,13,24-26,30-31H2,1-5H3
InChIKeyUCUZNIISHYLQCW-UHFFFAOYSA-N
MW838.11 g/mol
LogP8.50
Rot. Bonds9

About CID 58828389

CID 58828389 (PubChem CID 58828389) has the molecular formula C49H45N6O4Si2 and a molecular weight of 838.11 g/mol.

Molecular Properties

Compound NameCID 58828389
PubChem CID58828389
Molecular FormulaC49H45N6O4Si2
Molecular Weight838.11 g/mol
Exact Mass837.30
IUPAC Name—
SMILESC[Si](C)CC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C[Si](C)(C)C)ccc3-4)ncn1-2
InChIInChI=1S/C49H45N6O4Si2/c1-60(2)26-12-14-34-19-21-40-38(28-34)44(36-15-8-6-9-16-36)50-30-42-46(52-32-54(40)42)48(56)58-24-13-25-59-49(57)47-43-31-51-45(37-17-10-7-11-18-37)39-29-35(23-27-61(3,4)5)20-22-41(39)55(43)33-53-47/h6-11,15-22,28-29,32-33H,13,24-26,30-31H2,1-5H3
InChIKeyUCUZNIISHYLQCW-UHFFFAOYSA-N
XLogP8.50
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.11
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

acetic acid;3-(8-bromo-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-bromo-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-bromo-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl 8-bromo-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;palladium;3-[6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-(3-dimethylsilylprop-1-ynyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;bis(triphenylphosphane)
CID 159182900
ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71207698
2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 21065277
3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 51035166
6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 153499513
ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 68526010
2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane
CID 21065282
(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone
CID 25262252
8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride
CID 25262695
ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 53465604
2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 21065278
CID 162008419
CID 162008419

Frequently Asked Questions

What is the IUPAC name of CID 58828389?
The IUPAC name of CID 58828389 (CID 58828389) is not available.
What is the SMILES notation for CID 58828389?
The canonical SMILES for CID 58828389 is C[Si](C)CC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3cc(C#C[Si](C)(C)C)ccc3-4)ncn1-2.
What is the InChIKey of CID 58828389?
The InChIKey is UCUZNIISHYLQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N6O4Si2/c1-60(2)26-12-14-34-19-21-40-38(28-34)44(36-15-8-6-9-16-36)50-30-42-46(52-32-54(40)42)48(56)58-24-13-25-59-49(57)47-43-31-51-45(37-17-10-7-11-18-37)39-29-35(23-27-61(3,4)5)20-22-41(39)55(43)33-53-47/h6-11,15-22,28-29,32-33H,13,24-26,30-31H2,1-5H3.
What are the key properties of CID 58828389?
CID 58828389 has a molecular weight of 838.11 g/mol, XLogP of 8.50, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58828389 is sourced from PubChem (CID 58828389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).