1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane

C34H40BBr2IN2O4S2 — CID 161019311

IUPAC1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane
SMILESBrc1cccc(I)c1.CC1(C)OB(c2ccc(-c3cccc(N=S(C)(C)=O)c3)cc2)OC1(C)C.CS(C)(=O)=Nc1cccc(Br)c1
InChIInChI=1S/C20H26BNO3S.C8H10BrNOS.C6H4BrI/c1-19(2)20(3,4)25-21(24-19)17-12-10-15(11-13-17)16-8-7-9-18(14-16)22-26(5,6)23;1-12(2,11)10-8-5-3-4-7(9)6-8;7-5-2-1-3-6(8)4-5/h7-14H,1-6H3;3-6H,1-2H3;1-4H
InChIKeyTYDOYLQXUNKLDE-UHFFFAOYSA-N
MW902.36 g/mol
LogP9.87
Rot. Bonds4

About 1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane

1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane (PubChem CID 161019311) has the molecular formula C34H40BBr2IN2O4S2 and a molecular weight of 902.36 g/mol. Its IUPAC name is 1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane.

Molecular Properties

Compound Name1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane
PubChem CID161019311
Molecular FormulaC34H40BBr2IN2O4S2
Molecular Weight902.36 g/mol
Exact Mass899.99
IUPAC Name1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane
SMILESBrc1cccc(I)c1.CC1(C)OB(c2ccc(-c3cccc(N=S(C)(C)=O)c3)cc2)OC1(C)C.CS(C)(=O)=Nc1cccc(Br)c1
InChIInChI=1S/C20H26BNO3S.C8H10BrNOS.C6H4BrI/c1-19(2)20(3,4)25-21(24-19)17-12-10-15(11-13-17)16-8-7-9-18(14-16)22-26(5,6)23;1-12(2,11)10-8-5-3-4-7(9)6-8;7-5-2-1-3-6(8)4-5/h7-14H,1-6H3;3-6H,1-2H3;1-4H
InChIKeyTYDOYLQXUNKLDE-UHFFFAOYSA-N
XLogP9.87
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.36
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane?
The IUPAC name of 1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane (CID 161019311) is 1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane.
What is the SMILES notation for 1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane?
The canonical SMILES for 1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane is Brc1cccc(I)c1.CC1(C)OB(c2ccc(-c3cccc(N=S(C)(C)=O)c3)cc2)OC1(C)C.CS(C)(=O)=Nc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane?
The InChIKey is TYDOYLQXUNKLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BNO3S.C8H10BrNOS.C6H4BrI/c1-19(2)20(3,4)25-21(24-19)17-12-10-15(11-13-17)16-8-7-9-18(14-16)22-26(5,6)23;1-12(2,11)10-8-5-3-4-7(9)6-8;7-5-2-1-3-6(8)4-5/h7-14H,1-6H3;3-6H,1-2H3;1-4H.
What are the key properties of 1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane?
1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane has a molecular weight of 902.36 g/mol, XLogP of 9.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-iodobenzene;(3-bromophenyl)imino-dimethyl-oxo-λ6-sulfane;dimethyl-oxo-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]imino-λ6-sulfane is sourced from PubChem (CID 161019311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).