CID 163704459

C30H44BBrN13O2SSi2 — CID 163704459

IUPAC—
SMILESCc1nnnn1-c1ccc2c(Br)cn(COCC[Si](C)(C)C)c2n1.Cc1nnnn1-c1ccc2ccn(COCC[Si](C)(C)C)c2n1.[B]=NS
InChIInChI=1S/C15H21BrN6OSi.C15H22N6OSi.BHNS/c1-11-18-19-20-22(11)14-6-5-12-13(16)9-21(15(12)17-14)10-23-7-8-24(2,3)4;1-12-17-18-19-21(12)14-6-5-13-7-8-20(15(13)16-14)11-22-9-10-23(2,3)4;1-2-3/h5-6,9H,7-8,10H2,1-4H3;5-8H,9-11H2,1-4H3;3H
InChIKeyWZKYQVIRNMDCER-UHFFFAOYSA-N
MW797.73 g/mol
LogP6.21
Rot. Bonds12

About CID 163704459

CID 163704459 (PubChem CID 163704459) has the molecular formula C30H44BBrN13O2SSi2 and a molecular weight of 797.73 g/mol.

Molecular Properties

Compound NameCID 163704459
PubChem CID163704459
Molecular FormulaC30H44BBrN13O2SSi2
Molecular Weight797.73 g/mol
Exact Mass796.23
IUPAC Name—
SMILESCc1nnnn1-c1ccc2c(Br)cn(COCC[Si](C)(C)C)c2n1.Cc1nnnn1-c1ccc2ccn(COCC[Si](C)(C)C)c2n1.[B]=NS
InChIInChI=1S/C15H21BrN6OSi.C15H22N6OSi.BHNS/c1-11-18-19-20-22(11)14-6-5-12-13(16)9-21(15(12)17-14)10-23-7-8-24(2,3)4;1-12-17-18-19-21(12)14-6-5-13-7-8-20(15(13)16-14)11-22-9-10-23(2,3)4;1-2-3/h5-6,9H,7-8,10H2,1-4H3;5-8H,9-11H2,1-4H3;3H
InChIKeyWZKYQVIRNMDCER-UHFFFAOYSA-N
XLogP6.21
TPSA153.66 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.73
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163704459?
The IUPAC name of CID 163704459 (CID 163704459) is not available.
What is the SMILES notation for CID 163704459?
The canonical SMILES for CID 163704459 is Cc1nnnn1-c1ccc2c(Br)cn(COCC[Si](C)(C)C)c2n1.Cc1nnnn1-c1ccc2ccn(COCC[Si](C)(C)C)c2n1.[B]=NS.
What is the InChIKey of CID 163704459?
The InChIKey is WZKYQVIRNMDCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN6OSi.C15H22N6OSi.BHNS/c1-11-18-19-20-22(11)14-6-5-12-13(16)9-21(15(12)17-14)10-23-7-8-24(2,3)4;1-12-17-18-19-21(12)14-6-5-13-7-8-20(15(13)16-14)11-22-9-10-23(2,3)4;1-2-3/h5-6,9H,7-8,10H2,1-4H3;5-8H,9-11H2,1-4H3;3H.
What are the key properties of CID 163704459?
CID 163704459 has a molecular weight of 797.73 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163704459 is sourced from PubChem (CID 163704459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).