3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine

C65H63BrN2S2 — CID 21028034

IUPAC3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine
SMILESCc1cc(C)cc(-c2cc(C)cc(-c3cc(C)cc(C)c3)c2-c2cc(C)c(/N=C3\SCCS\C3=N/c3c(C)cc(-c4c(-c5cc(C)cc(C)c5)cc(C)cc4-c4cc(C)cc(C)c4)cc3Br)c(C)c2)c1
InChIInChI=1S/C65H63BrN2S2/c1-36-16-37(2)21-49(20-36)55-28-44(9)29-56(50-22-38(3)17-39(4)23-50)60(55)53-32-46(11)62(47(12)33-53)67-64-65(70-15-14-69-64)68-63-48(13)34-54(35-59(63)66)61-57(51-24-40(5)18-41(6)25-51)30-45(10)31-58(61)52-26-42(7)19-43(8)27-52/h16-35H,14-15H2,1-13H3/b67-64-,68-65-
InChIKeyXEZDWHVVVBYPHC-KBPQYTKNSA-N
MW1016.27 g/mol
LogP19.70
Rot. Bonds8

About 3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine

3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine (PubChem CID 21028034) has the molecular formula C65H63BrN2S2 and a molecular weight of 1016.27 g/mol. Its IUPAC name is 3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine.

Molecular Properties

Compound Name3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine
PubChem CID21028034
Molecular FormulaC65H63BrN2S2
Molecular Weight1016.27 g/mol
Exact Mass1014.36
IUPAC Name3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine
SMILESCc1cc(C)cc(-c2cc(C)cc(-c3cc(C)cc(C)c3)c2-c2cc(C)c(/N=C3\SCCS\C3=N/c3c(C)cc(-c4c(-c5cc(C)cc(C)c5)cc(C)cc4-c4cc(C)cc(C)c4)cc3Br)c(C)c2)c1
InChIInChI=1S/C65H63BrN2S2/c1-36-16-37(2)21-49(20-36)55-28-44(9)29-56(50-22-38(3)17-39(4)23-50)60(55)53-32-46(11)62(47(12)33-53)67-64-65(70-15-14-69-64)68-63-48(13)34-54(35-59(63)66)61-57(51-24-40(5)18-41(6)25-51)30-45(10)31-58(61)52-26-42(7)19-43(8)27-52/h16-35H,14-15H2,1-13H3/b67-64-,68-65-
InChIKeyXEZDWHVVVBYPHC-KBPQYTKNSA-N
XLogP19.70
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.27
LogP ≤ 519.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine with MolForge

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Related Compounds

2-N,3-N-bis(2,6-dibromo-4-methylphenyl)-1,4-dithiane-2,3-diimine;methane
CID 158224425
2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine
CID 20582762
2,6-dibromo-4-(2,4,6-trimethylphenyl)phenol
CID 154609906
3,4-dibromo-2,5-bis(3,5-dimethylphenyl)thiophene
CID 71445384
2-(2,5-dimethylphenyl)-5-(3,5-dimethylphenyl)-1,3-dimethylbenzene
CID 91389768
2-(3-hydroxy-5-methylphenyl)-4,6-dimethylphenol
CID 101299248
3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione
CID 122229466
2-bromo-4-(2,5-dimethylphenyl)-6-methylphenol
CID 152614639
1-bromo-2,3-dichloro-5-(3,5-dimethylphenyl)benzene
CID 171448664
1-(3,4-dimethylphenyl)-2,3,5-trimethylbenzene
CID 143062787
1,3-dimethyl-5-(2-methylphenyl)benzene
CID 12639839
2-(3,5-dimethylphenyl)-1,3,4,5-tetramethylbenzene
CID 171799163

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine?
The IUPAC name of 3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine (CID 21028034) is 3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine.
What is the SMILES notation for 3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine?
The canonical SMILES for 3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine is Cc1cc(C)cc(-c2cc(C)cc(-c3cc(C)cc(C)c3)c2-c2cc(C)c(/N=C3\SCCS\C3=N/c3c(C)cc(-c4c(-c5cc(C)cc(C)c5)cc(C)cc4-c4cc(C)cc(C)c4)cc3Br)c(C)c2)c1.
What is the InChIKey of 3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine?
The InChIKey is XEZDWHVVVBYPHC-KBPQYTKNSA-N. The full InChI is InChI=1S/C65H63BrN2S2/c1-36-16-37(2)21-49(20-36)55-28-44(9)29-56(50-22-38(3)17-39(4)23-50)60(55)53-32-46(11)62(47(12)33-53)67-64-65(70-15-14-69-64)68-63-48(13)34-54(35-59(63)66)61-57(51-24-40(5)18-41(6)25-51)30-45(10)31-58(61)52-26-42(7)19-43(8)27-52/h16-35H,14-15H2,1-13H3/b67-64-,68-65-.
What are the key properties of 3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine?
3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine has a molecular weight of 1016.27 g/mol, XLogP of 19.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2-bromo-6-methylphenyl]-2-N-[4-[2,6-bis(3,5-dimethylphenyl)-4-methylphenyl]-2,6-dimethylphenyl]-1,4-dithiane-2,3-diimine is sourced from PubChem (CID 21028034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).