CID 158985463

C33H25BBr2Cl3N16O4S — CID 158985463

IUPAC—
SMILESCOC(=O)c1c[nH]c2c(=O)[nH]cnc12.Clc1ncnc2c(Br)c[nH]c12.Clc1ncnc2cc[nH]c12.Cn1cc(Br)c2ncnc(Cl)c21.O=c1[nH]cnc2cc[nH]c12.[B]=NS
InChIInChI=1S/C8H7N3O3.C7H5BrClN3.C6H3BrClN3.C6H4ClN3.C6H5N3O.BHNS/c1-14-8(13)4-2-9-6-5(4)10-3-11-7(6)12;1-12-2-4(8)5-6(12)7(9)11-3-10-5;7-3-1-9-5-4(3)10-2-11-6(5)8;7-6-5-4(1-2-8-5)9-3-10-6;10-6-5-4(1-2-7-5)8-3-9-6;1-2-3/h2-3,9H,1H3,(H,10,11,12);2-3H,1H3;1-2,9H;1-3,8H;1-3,7H,(H,8,9,10);3H
InChIKeyYYWUHHNLEUQYMO-UHFFFAOYSA-N
MW1018.72 g/mol
LogP6.84
Rot. Bonds1

About CID 158985463

CID 158985463 (PubChem CID 158985463) has the molecular formula C33H25BBr2Cl3N16O4S and a molecular weight of 1018.72 g/mol.

Molecular Properties

Compound NameCID 158985463
PubChem CID158985463
Molecular FormulaC33H25BBr2Cl3N16O4S
Molecular Weight1018.72 g/mol
Exact Mass1014.95
IUPAC Name—
SMILESCOC(=O)c1c[nH]c2c(=O)[nH]cnc12.Clc1ncnc2c(Br)c[nH]c12.Clc1ncnc2cc[nH]c12.Cn1cc(Br)c2ncnc(Cl)c21.O=c1[nH]cnc2cc[nH]c12.[B]=NS
InChIInChI=1S/C8H7N3O3.C7H5BrClN3.C6H3BrClN3.C6H4ClN3.C6H5N3O.BHNS/c1-14-8(13)4-2-9-6-5(4)10-3-11-7(6)12;1-12-2-4(8)5-6(12)7(9)11-3-10-5;7-3-1-9-5-4(3)10-2-11-6(5)8;7-6-5-4(1-2-8-5)9-3-10-6;10-6-5-4(1-2-7-5)8-3-9-6;1-2-3/h2-3,9H,1H3,(H,10,11,12);2-3H,1H3;1-2,9H;1-3,8H;1-3,7H,(H,8,9,10);3H
InChIKeyYYWUHHNLEUQYMO-UHFFFAOYSA-N
XLogP6.84
TPSA275.59 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds1
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001018.72
LogP ≤ 56.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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 158985463?
The IUPAC name of CID 158985463 (CID 158985463) is not available.
What is the SMILES notation for CID 158985463?
The canonical SMILES for CID 158985463 is COC(=O)c1c[nH]c2c(=O)[nH]cnc12.Clc1ncnc2c(Br)c[nH]c12.Clc1ncnc2cc[nH]c12.Cn1cc(Br)c2ncnc(Cl)c21.O=c1[nH]cnc2cc[nH]c12.[B]=NS.
What is the InChIKey of CID 158985463?
The InChIKey is YYWUHHNLEUQYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3.C7H5BrClN3.C6H3BrClN3.C6H4ClN3.C6H5N3O.BHNS/c1-14-8(13)4-2-9-6-5(4)10-3-11-7(6)12;1-12-2-4(8)5-6(12)7(9)11-3-10-5;7-3-1-9-5-4(3)10-2-11-6(5)8;7-6-5-4(1-2-8-5)9-3-10-6;10-6-5-4(1-2-7-5)8-3-9-6;1-2-3/h2-3,9H,1H3,(H,10,11,12);2-3H,1H3;1-2,9H;1-3,8H;1-3,7H,(H,8,9,10);3H.
What are the key properties of CID 158985463?
CID 158985463 has a molecular weight of 1018.72 g/mol, XLogP of 6.84, 1 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158985463 is sourced from PubChem (CID 158985463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).