CID 87770854

C32H30Cl2N4OSi — CID 87770854

IUPAC—
SMILESCc1nc(Cl)c2c(n1)N(c1ccc(C#N)cc1Cl)CCC2C(O[Si]C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30Cl2N4OSi/c1-21-36-29(34)28-25(17-18-38(30(28)37-21)27-16-15-22(20-35)19-26(27)33)32(39-40-31(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,25H,17-18H2,1-4H3
InChIKeyYATIWSQXNXFKLQ-UHFFFAOYSA-N
MW585.61 g/mol
LogP8.39
Rot. Bonds6

About CID 87770854

CID 87770854 (PubChem CID 87770854) has the molecular formula C32H30Cl2N4OSi and a molecular weight of 585.61 g/mol.

Molecular Properties

Compound NameCID 87770854
PubChem CID87770854
Molecular FormulaC32H30Cl2N4OSi
Molecular Weight585.61 g/mol
Exact Mass584.16
IUPAC Name—
SMILESCc1nc(Cl)c2c(n1)N(c1ccc(C#N)cc1Cl)CCC2C(O[Si]C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30Cl2N4OSi/c1-21-36-29(34)28-25(17-18-38(30(28)37-21)27-16-15-22(20-35)19-26(27)33)32(39-40-31(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,25H,17-18H2,1-4H3
InChIKeyYATIWSQXNXFKLQ-UHFFFAOYSA-N
XLogP8.39
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 58.39
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 87770647
CID 87770647
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CID 69294969
3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 671275
3-chloro-4-(10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-7-yl)benzonitrile
CID 10134352
3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 107810418
4-chloro-7-(2,4-dichlorophenyl)-2-methyl-5-prop-2-enyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 87781271
3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile
CID 107808307
4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile
CID 90248837
3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678499
3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
CID 166607590
chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile
CID 143237690
4-(2-aminobenzimidazol-1-yl)-3-chlorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of CID 87770854?
The IUPAC name of CID 87770854 (CID 87770854) is not available.
What is the SMILES notation for CID 87770854?
The canonical SMILES for CID 87770854 is Cc1nc(Cl)c2c(n1)N(c1ccc(C#N)cc1Cl)CCC2C(O[Si]C(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 87770854?
The InChIKey is YATIWSQXNXFKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N4OSi/c1-21-36-29(34)28-25(17-18-38(30(28)37-21)27-16-15-22(20-35)19-26(27)33)32(39-40-31(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,25H,17-18H2,1-4H3.
What are the key properties of CID 87770854?
CID 87770854 has a molecular weight of 585.61 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87770854 is sourced from PubChem (CID 87770854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).