CID 160727220

C68H150BN2S — CID 160727220

IUPAC—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.[B].c1ccncc1.c1ccncc1.c1ccsc1
InChIInChI=1S/2C7H8.2C5H5N.C4H4S.20C2H6.B/c2*1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;20*1-2;/h2*2-6H,1H3;2*1-5H;1-4H;20*1-2H3;
InChIKeyREIBWUNCMXZXJI-UHFFFAOYSA-N
MW1038.84 g/mol
LogP28.04
Rot. Bonds

About CID 160727220

CID 160727220 (PubChem CID 160727220) has the molecular formula C68H150BN2S and a molecular weight of 1038.84 g/mol.

Molecular Properties

Compound NameCID 160727220
PubChem CID160727220
Molecular FormulaC68H150BN2S
Molecular Weight1038.84 g/mol
Exact Mass1038.16
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.[B].c1ccncc1.c1ccncc1.c1ccsc1
InChIInChI=1S/2C7H8.2C5H5N.C4H4S.20C2H6.B/c2*1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;20*1-2;/h2*2-6H,1H3;2*1-5H;1-4H;20*1-2H3;
InChIKeyREIBWUNCMXZXJI-UHFFFAOYSA-N
XLogP28.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.84
LogP ≤ 528.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160727220?
The IUPAC name of CID 160727220 (CID 160727220) is not available.
What is the SMILES notation for CID 160727220?
The canonical SMILES for CID 160727220 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.[B].c1ccncc1.c1ccncc1.c1ccsc1.
What is the InChIKey of CID 160727220?
The InChIKey is REIBWUNCMXZXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8.2C5H5N.C4H4S.20C2H6.B/c2*1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;20*1-2;/h2*2-6H,1H3;2*1-5H;1-4H;20*1-2H3;.
What are the key properties of CID 160727220?
CID 160727220 has a molecular weight of 1038.84 g/mol, XLogP of 28.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160727220 is sourced from PubChem (CID 160727220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).