CID 158964431

C43H40B2Br2IN4O8S2 — CID 158964431

IUPAC—
SMILESC.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)c(I)c3cc(Br)cnc32)cc1.OB(O)c1ccc(O)cc1.[B]
InChIInChI=1S/C21H17BrN2O3S.C15H12BrIN2O2S.C6H7BO3.CH4.B/c1-13-3-9-18(10-4-13)28(26,27)24-14(2)20(15-5-7-17(25)8-6-15)19-11-16(22)12-23-21(19)24;1-9-3-5-12(6-4-9)22(20,21)19-10(2)14(17)13-7-11(16)8-18-15(13)19;8-6-3-1-5(2-4-6)7(9)10;;/h3-12,25H,1-2H3;3-8H,1-2H3;1-4,8-10H;1H4;
InChIKeyUVHMMPFUYMKISC-UHFFFAOYSA-N
MW1113.28 g/mol
LogP8.61
Rot. Bonds6

About CID 158964431

CID 158964431 (PubChem CID 158964431) has the molecular formula C43H40B2Br2IN4O8S2 and a molecular weight of 1113.28 g/mol.

Molecular Properties

Compound NameCID 158964431
PubChem CID158964431
Molecular FormulaC43H40B2Br2IN4O8S2
Molecular Weight1113.28 g/mol
Exact Mass1110.99
IUPAC Name—
SMILESC.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)c(I)c3cc(Br)cnc32)cc1.OB(O)c1ccc(O)cc1.[B]
InChIInChI=1S/C21H17BrN2O3S.C15H12BrIN2O2S.C6H7BO3.CH4.B/c1-13-3-9-18(10-4-13)28(26,27)24-14(2)20(15-5-7-17(25)8-6-15)19-11-16(22)12-23-21(19)24;1-9-3-5-12(6-4-9)22(20,21)19-10(2)14(17)13-7-11(16)8-18-15(13)19;8-6-3-1-5(2-4-6)7(9)10;;/h3-12,25H,1-2H3;3-8H,1-2H3;1-4,8-10H;1H4;
InChIKeyUVHMMPFUYMKISC-UHFFFAOYSA-N
XLogP8.61
TPSA184.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.28
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158964431?
The IUPAC name of CID 158964431 (CID 158964431) is not available.
What is the SMILES notation for CID 158964431?
The canonical SMILES for CID 158964431 is C.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)c(I)c3cc(Br)cnc32)cc1.OB(O)c1ccc(O)cc1.[B].
What is the InChIKey of CID 158964431?
The InChIKey is UVHMMPFUYMKISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S.C15H12BrIN2O2S.C6H7BO3.CH4.B/c1-13-3-9-18(10-4-13)28(26,27)24-14(2)20(15-5-7-17(25)8-6-15)19-11-16(22)12-23-21(19)24;1-9-3-5-12(6-4-9)22(20,21)19-10(2)14(17)13-7-11(16)8-18-15(13)19;8-6-3-1-5(2-4-6)7(9)10;;/h3-12,25H,1-2H3;3-8H,1-2H3;1-4,8-10H;1H4;.
What are the key properties of CID 158964431?
CID 158964431 has a molecular weight of 1113.28 g/mol, XLogP of 8.61, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158964431 is sourced from PubChem (CID 158964431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).