4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane

C34H46N2S3 — CID 159485751

IUPAC4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane
SMILESC.C.C.C.Cc1cc2c(s1)-c1cc3c(cc1C2(C)C)-c1sc(C)cc1C3(C)C.Cc1ccc(C)c2nsnc12
InChIInChI=1S/C22H22S2.C8H8N2S.4CH4/c1-11-7-17-19(23-11)13-9-16-14(10-15(13)21(17,3)4)20-18(22(16,5)6)8-12(2)24-20;1-5-3-4-6(2)8-7(5)9-11-10-8;;;;/h7-10H,1-6H3;3-4H,1-2H3;4*1H4
InChIKeyLXOAWAKHHQCULY-UHFFFAOYSA-N
MW578.96 g/mol
LogP11.89
Rot. Bonds

About 4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane

4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane (PubChem CID 159485751) has the molecular formula C34H46N2S3 and a molecular weight of 578.96 g/mol. Its IUPAC name is 4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane.

Molecular Properties

Compound Name4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane
PubChem CID159485751
Molecular FormulaC34H46N2S3
Molecular Weight578.96 g/mol
Exact Mass578.28
IUPAC Name4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane
SMILESC.C.C.C.Cc1cc2c(s1)-c1cc3c(cc1C2(C)C)-c1sc(C)cc1C3(C)C.Cc1ccc(C)c2nsnc12
InChIInChI=1S/C22H22S2.C8H8N2S.4CH4/c1-11-7-17-19(23-11)13-9-16-14(10-15(13)21(17,3)4)20-18(22(16,5)6)8-12(2)24-20;1-5-3-4-6(2)8-7(5)9-11-10-8;;;;/h7-10H,1-6H3;3-4H,1-2H3;4*1H4
InChIKeyLXOAWAKHHQCULY-UHFFFAOYSA-N
XLogP11.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane with MolForge

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Related Compounds

4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane)
CID 160815609
7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 20593658
4,7-dimethyl-2,1,3-benzothiadiazole;ethane
CID 144533548
7-methyl-4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-2,1,3-benzothiadiazole
CID 118457211
5,8,8,11,16,19,19,22-octamethyl-4,15-dithiahexacyclo[10.10.0.02,9.03,7.013,20.014,18]docosa-1(12),2(9),3(7),5,10,13(20),14(18),16,21-nonaene
CID 158055095
7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole
CID 90084929
5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine
CID 143844034
7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 129180998
2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 58224271
6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 145023009
bis(4,7-bis(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole);4,7-bis[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,7,9,9-tetramethylfluorene)
CID 158529434
4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 58121547

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane?
The IUPAC name of 4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane (CID 159485751) is 4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane.
What is the SMILES notation for 4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane?
The canonical SMILES for 4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane is C.C.C.C.Cc1cc2c(s1)-c1cc3c(cc1C2(C)C)-c1sc(C)cc1C3(C)C.Cc1ccc(C)c2nsnc12.
What is the InChIKey of 4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane?
The InChIKey is LXOAWAKHHQCULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22S2.C8H8N2S.4CH4/c1-11-7-17-19(23-11)13-9-16-14(10-15(13)21(17,3)4)20-18(22(16,5)6)8-12(2)24-20;1-5-3-4-6(2)8-7(5)9-11-10-8;;;;/h7-10H,1-6H3;3-4H,1-2H3;4*1H4.
What are the key properties of 4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane?
4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane has a molecular weight of 578.96 g/mol, XLogP of 11.89, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane is sourced from PubChem (CID 159485751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).