CID 161218127

C21H23BSY- — CID 161218127

IUPAC—
SMILESCC.Cc1cc2c(s1)-c1ccccc1Cc1ccccc1-2.[B].[CH3-].[Y]
InChIInChI=1S/C18H14S.C2H6.CH3.B.Y/c1-12-10-17-15-8-4-2-6-13(15)11-14-7-3-5-9-16(14)18(17)19-12;1-2;;;/h2-10H,11H2,1H3;1-2H3;1H3;;/q;;-1;;
InChIKeyGYURGKASSLTGEB-UHFFFAOYSA-N
MW407.20 g/mol
LogP6.39
Rot. Bonds

About CID 161218127

CID 161218127 (PubChem CID 161218127) has the molecular formula C21H23BSY- and a molecular weight of 407.20 g/mol.

Molecular Properties

Compound NameCID 161218127
PubChem CID161218127
Molecular FormulaC21H23BSY-
Molecular Weight407.20 g/mol
Exact Mass407.07
IUPAC Name—
SMILESCC.Cc1cc2c(s1)-c1ccccc1Cc1ccccc1-2.[B].[CH3-].[Y]
InChIInChI=1S/C18H14S.C2H6.CH3.B.Y/c1-12-10-17-15-8-4-2-6-13(15)11-14-7-3-5-9-16(14)18(17)19-12;1-2;;;/h2-10H,11H2,1H3;1-2H3;1H3;;/q;;-1;;
InChIKeyGYURGKASSLTGEB-UHFFFAOYSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.20
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161218127?
The IUPAC name of CID 161218127 (CID 161218127) is not available.
What is the SMILES notation for CID 161218127?
The canonical SMILES for CID 161218127 is CC.Cc1cc2c(s1)-c1ccccc1Cc1ccccc1-2.[B].[CH3-].[Y].
What is the InChIKey of CID 161218127?
The InChIKey is GYURGKASSLTGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14S.C2H6.CH3.B.Y/c1-12-10-17-15-8-4-2-6-13(15)11-14-7-3-5-9-16(14)18(17)19-12;1-2;;;/h2-10H,11H2,1H3;1-2H3;1H3;;/q;;-1;;.
What are the key properties of CID 161218127?
CID 161218127 has a molecular weight of 407.20 g/mol, XLogP of 6.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161218127 is sourced from PubChem (CID 161218127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).