CID 158699513

C48H52Br4N10O8S6 — CID 158699513

IUPAC—
SMILESCC(=O)Cc1cc2c(Br)c[nH]c2cn1.CC(=O)Cc1cc2c(Br)cn(C(=O)OC(C)(C)C)c2cn1.CC(C)(C)OC(=O)n1cc(Br)c2cc(CC(N)=O)ncc21.NC(=O)Cc1cc2c(Br)c[nH]c2cn1.S.S=S.S=S=S
InChIInChI=1S/C15H17BrN2O3.C14H16BrN3O3.C10H9BrN2O.C9H8BrN3O.S3.S2.H2S/c1-9(19)5-10-6-11-12(16)8-18(13(11)7-17-10)14(20)21-15(2,3)4;1-14(2,3)21-13(20)18-7-10(15)9-4-8(5-12(16)19)17-6-11(9)18;1-6(14)2-7-3-8-9(11)4-13-10(8)5-12-7;10-7-3-13-8-4-12-5(1-6(7)8)2-9(11)14;1-3-2;1-2;/h6-8H,5H2,1-4H3;4,6-7H,5H2,1-3H3,(H2,16,19);3-5,13H,2H2,1H3;1,3-4,13H,2H2,(H2,11,14);;;1H2
InChIKeyIHJBEFBSVUXKDG-UHFFFAOYSA-N
MW1409.02 g/mol
LogP10.23
Rot. Bonds8

About CID 158699513

CID 158699513 (PubChem CID 158699513) has the molecular formula C48H52Br4N10O8S6 and a molecular weight of 1409.02 g/mol.

Molecular Properties

Compound NameCID 158699513
PubChem CID158699513
Molecular FormulaC48H52Br4N10O8S6
Molecular Weight1409.02 g/mol
Exact Mass1403.90
IUPAC Name—
SMILESCC(=O)Cc1cc2c(Br)c[nH]c2cn1.CC(=O)Cc1cc2c(Br)cn(C(=O)OC(C)(C)C)c2cn1.CC(C)(C)OC(=O)n1cc(Br)c2cc(CC(N)=O)ncc21.NC(=O)Cc1cc2c(Br)c[nH]c2cn1.S.S=S.S=S=S
InChIInChI=1S/C15H17BrN2O3.C14H16BrN3O3.C10H9BrN2O.C9H8BrN3O.S3.S2.H2S/c1-9(19)5-10-6-11-12(16)8-18(13(11)7-17-10)14(20)21-15(2,3)4;1-14(2,3)21-13(20)18-7-10(15)9-4-8(5-12(16)19)17-6-11(9)18;1-6(14)2-7-3-8-9(11)4-13-10(8)5-12-7;10-7-3-13-8-4-12-5(1-6(7)8)2-9(11)14;1-3-2;1-2;/h6-8H,5H2,1-4H3;4,6-7H,5H2,1-3H3,(H2,16,19);3-5,13H,2H2,1H3;1,3-4,13H,2H2,(H2,11,14);;;1H2
InChIKeyIHJBEFBSVUXKDG-UHFFFAOYSA-N
XLogP10.23
TPSA265.92 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.02
LogP ≤ 510.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of CID 158699513?
The IUPAC name of CID 158699513 (CID 158699513) is not available.
What is the SMILES notation for CID 158699513?
The canonical SMILES for CID 158699513 is CC(=O)Cc1cc2c(Br)c[nH]c2cn1.CC(=O)Cc1cc2c(Br)cn(C(=O)OC(C)(C)C)c2cn1.CC(C)(C)OC(=O)n1cc(Br)c2cc(CC(N)=O)ncc21.NC(=O)Cc1cc2c(Br)c[nH]c2cn1.S.S=S.S=S=S.
What is the InChIKey of CID 158699513?
The InChIKey is IHJBEFBSVUXKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3.C14H16BrN3O3.C10H9BrN2O.C9H8BrN3O.S3.S2.H2S/c1-9(19)5-10-6-11-12(16)8-18(13(11)7-17-10)14(20)21-15(2,3)4;1-14(2,3)21-13(20)18-7-10(15)9-4-8(5-12(16)19)17-6-11(9)18;1-6(14)2-7-3-8-9(11)4-13-10(8)5-12-7;10-7-3-13-8-4-12-5(1-6(7)8)2-9(11)14;1-3-2;1-2;/h6-8H,5H2,1-4H3;4,6-7H,5H2,1-3H3,(H2,16,19);3-5,13H,2H2,1H3;1,3-4,13H,2H2,(H2,11,14);;;1H2.
What are the key properties of CID 158699513?
CID 158699513 has a molecular weight of 1409.02 g/mol, XLogP of 10.23, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158699513 is sourced from PubChem (CID 158699513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).