CID 87770647

C33H33ClN4OSi — CID 87770647

IUPAC—
SMILESCc1nc(Cl)c2c(n1)N(c1ccc(C#N)cc1C)CCC2C(O[Si]C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33ClN4OSi/c1-22-20-24(21-35)16-17-28(22)38-19-18-27(29-30(34)36-23(2)37-31(29)38)33(39-40-32(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-17,20,27H,18-19H2,1-5H3
InChIKeyGKONLKHBISBLPJ-UHFFFAOYSA-N
MW565.19 g/mol
LogP8.04
Rot. Bonds6

About CID 87770647

CID 87770647 (PubChem CID 87770647) has the molecular formula C33H33ClN4OSi and a molecular weight of 565.19 g/mol.

Molecular Properties

Compound NameCID 87770647
PubChem CID87770647
Molecular FormulaC33H33ClN4OSi
Molecular Weight565.19 g/mol
Exact Mass564.21
IUPAC Name—
SMILESCc1nc(Cl)c2c(n1)N(c1ccc(C#N)cc1C)CCC2C(O[Si]C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33ClN4OSi/c1-22-20-24(21-35)16-17-28(22)38-19-18-27(29-30(34)36-23(2)37-31(29)38)33(39-40-32(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-17,20,27H,18-19H2,1-5H3
InChIKeyGKONLKHBISBLPJ-UHFFFAOYSA-N
XLogP8.04
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.19
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 87770854
CID 87770854
3-chloro-4-(2-heptan-4-yl-10-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-7-yl)benzonitrile
CID 69294969
4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile
CID 54934420
4-(2,3-dimethylpiperidin-1-yl)-3-methylbenzonitrile
CID 55040279
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
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3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile
CID 93392703
3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 671275
3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate
CID 87781349
4-(3-amino-1,2,4-triazol-1-yl)-3-methylbenzonitrile
CID 61176623
4-(2-chlorophenoxy)-3-methylbenzonitrile
CID 54934374
6-(3,4-dihydro-2H-quinolin-1-yl)-5-methylpyridine-3-carbonitrile
CID 102545068

Frequently Asked Questions

What is the IUPAC name of CID 87770647?
The IUPAC name of CID 87770647 (CID 87770647) is not available.
What is the SMILES notation for CID 87770647?
The canonical SMILES for CID 87770647 is Cc1nc(Cl)c2c(n1)N(c1ccc(C#N)cc1C)CCC2C(O[Si]C(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 87770647?
The InChIKey is GKONLKHBISBLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4OSi/c1-22-20-24(21-35)16-17-28(22)38-19-18-27(29-30(34)36-23(2)37-31(29)38)33(39-40-32(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-17,20,27H,18-19H2,1-5H3.
What are the key properties of CID 87770647?
CID 87770647 has a molecular weight of 565.19 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87770647 is sourced from PubChem (CID 87770647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).