CID 157199918

C83H73B2Br4ClLiN6O9S — CID 157199918

IUPAC—
SMILESBrB(Br)Br.COc1ccc(-c2ccc3c(Br)c(OC)ccc3n2)cc1.COc1ccc(-c2ccc3cc(OC)ccc3n2)cc1.COc1ccc(-c2ccc3cc(OC)ccc3n2)cc1.COc1ccc2ncccc2c1.Cc1ccccc1.Oc1ccc(-c2ccc3c(Cl)c(O)ccc3n2)cc1.[B]=NS.[H-].[Li+]
InChIInChI=1S/C17H14BrNO2.2C17H15NO2.C15H10ClNO2.C10H9NO.C7H8.BBr3.BHNS.Li.H/c1-20-12-5-3-11(4-6-12)14-8-7-13-15(19-14)9-10-16(21-2)17(13)18;2*1-19-14-6-3-12(4-7-14)16-9-5-13-11-15(20-2)8-10-17(13)18-16;16-15-11-5-6-12(9-1-3-10(18)4-2-9)17-13(11)7-8-14(15)19;1-12-9-4-5-10-8(7-9)3-2-6-11-10;1-7-5-3-2-4-6-7;2-1(3)4;1-2-3;;/h3-10H,1-2H3;2*3-11H,1-2H3;1-8,18-19H;2-7H,1H3;2-6H,1H3;;3H;;/q;;;;;;;;+1;-1
InChIKeyBFHQHDSDUJLNOL-UHFFFAOYSA-N
MW1714.23 g/mol
LogP20.18
Rot. Bonds11

About CID 157199918

CID 157199918 (PubChem CID 157199918) has the molecular formula C83H73B2Br4ClLiN6O9S and a molecular weight of 1714.23 g/mol.

Molecular Properties

Compound NameCID 157199918
PubChem CID157199918
Molecular FormulaC83H73B2Br4ClLiN6O9S
Molecular Weight1714.23 g/mol
Exact Mass1709.19
IUPAC Name—
SMILESBrB(Br)Br.COc1ccc(-c2ccc3c(Br)c(OC)ccc3n2)cc1.COc1ccc(-c2ccc3cc(OC)ccc3n2)cc1.COc1ccc(-c2ccc3cc(OC)ccc3n2)cc1.COc1ccc2ncccc2c1.Cc1ccccc1.Oc1ccc(-c2ccc3c(Cl)c(O)ccc3n2)cc1.[B]=NS.[H-].[Li+]
InChIInChI=1S/C17H14BrNO2.2C17H15NO2.C15H10ClNO2.C10H9NO.C7H8.BBr3.BHNS.Li.H/c1-20-12-5-3-11(4-6-12)14-8-7-13-15(19-14)9-10-16(21-2)17(13)18;2*1-19-14-6-3-12(4-7-14)16-9-5-13-11-15(20-2)8-10-17(13)18-16;16-15-11-5-6-12(9-1-3-10(18)4-2-9)17-13(11)7-8-14(15)19;1-12-9-4-5-10-8(7-9)3-2-6-11-10;1-7-5-3-2-4-6-7;2-1(3)4;1-2-3;;/h3-10H,1-2H3;2*3-11H,1-2H3;1-8,18-19H;2-7H,1H3;2-6H,1H3;;3H;;/q;;;;;;;;+1;-1
InChIKeyBFHQHDSDUJLNOL-UHFFFAOYSA-N
XLogP20.18
TPSA181.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001714.23
LogP ≤ 520.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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 157199918?
The IUPAC name of CID 157199918 (CID 157199918) is not available.
What is the SMILES notation for CID 157199918?
The canonical SMILES for CID 157199918 is BrB(Br)Br.COc1ccc(-c2ccc3c(Br)c(OC)ccc3n2)cc1.COc1ccc(-c2ccc3cc(OC)ccc3n2)cc1.COc1ccc(-c2ccc3cc(OC)ccc3n2)cc1.COc1ccc2ncccc2c1.Cc1ccccc1.Oc1ccc(-c2ccc3c(Cl)c(O)ccc3n2)cc1.[B]=NS.[H-].[Li+].
What is the InChIKey of CID 157199918?
The InChIKey is BFHQHDSDUJLNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2.2C17H15NO2.C15H10ClNO2.C10H9NO.C7H8.BBr3.BHNS.Li.H/c1-20-12-5-3-11(4-6-12)14-8-7-13-15(19-14)9-10-16(21-2)17(13)18;2*1-19-14-6-3-12(4-7-14)16-9-5-13-11-15(20-2)8-10-17(13)18-16;16-15-11-5-6-12(9-1-3-10(18)4-2-9)17-13(11)7-8-14(15)19;1-12-9-4-5-10-8(7-9)3-2-6-11-10;1-7-5-3-2-4-6-7;2-1(3)4;1-2-3;;/h3-10H,1-2H3;2*3-11H,1-2H3;1-8,18-19H;2-7H,1H3;2-6H,1H3;;3H;;/q;;;;;;;;+1;-1.
What are the key properties of CID 157199918?
CID 157199918 has a molecular weight of 1714.23 g/mol, XLogP of 20.18, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157199918 is sourced from PubChem (CID 157199918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).