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)

C128H123N9S12 — CID 158529434

IUPACbis(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)
SMILESCCC(C)c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1cc(-c2ccc(-c3cc(C)c(C)s3)c3nsnc23)sc1C.Cc1cc(-c2ccc(-c3cc(C)c(C)s3)c3nsnc23)sc1C.Cc1ccc(-c2sc(-c3ccc(-c4cc(C)c(-c5ccc(C)s5)s4)c4nsnc34)cc2C)s1.Cc1ccc(C)c2nsnc12.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2
InChIInChI=1S/C26H20N2S5.C24H27N.2C18H16N2S3.2C17H18.C8H8N2S/c1-13-11-21(31-25(13)19-9-5-15(3)29-19)17-7-8-18(24-23(17)27-33-28-24)22-12-14(2)26(32-22)20-10-6-16(4)30-20;1-5-20(4)21-10-16-24(17-11-21)25(22-12-6-18(2)7-13-22)23-14-8-19(3)9-15-23;2*1-9-7-15(21-11(9)3)13-5-6-14(18-17(13)19-23-20-18)16-8-10(2)12(4)22-16;2*1-11-5-7-13-14-8-6-12(2)10-16(14)17(3,4)15(13)9-11;1-5-3-4-6(2)8-7(5)9-11-10-8/h5-12H,1-4H3;6-17,20H,5H2,1-4H3;2*5-8H,1-4H3;2*5-10H,1-4H3;3-4H,1-2H3
InChIKeyHNEKWHGRFSIHSR-UHFFFAOYSA-N
MW2172.26 g/mol
LogP41.42
Rot. Bonds13

About 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)

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) (PubChem CID 158529434) has the molecular formula C128H123N9S12 and a molecular weight of 2172.26 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebis(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)
PubChem CID158529434
Molecular FormulaC128H123N9S12
Molecular Weight2172.26 g/mol
Exact Mass2169.65
IUPAC Namebis(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)
SMILESCCC(C)c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1cc(-c2ccc(-c3cc(C)c(C)s3)c3nsnc23)sc1C.Cc1cc(-c2ccc(-c3cc(C)c(C)s3)c3nsnc23)sc1C.Cc1ccc(-c2sc(-c3ccc(-c4cc(C)c(-c5ccc(C)s5)s4)c4nsnc34)cc2C)s1.Cc1ccc(C)c2nsnc12.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2
InChIInChI=1S/C26H20N2S5.C24H27N.2C18H16N2S3.2C17H18.C8H8N2S/c1-13-11-21(31-25(13)19-9-5-15(3)29-19)17-7-8-18(24-23(17)27-33-28-24)22-12-14(2)26(32-22)20-10-6-16(4)30-20;1-5-20(4)21-10-16-24(17-11-21)25(22-12-6-18(2)7-13-22)23-14-8-19(3)9-15-23;2*1-9-7-15(21-11(9)3)13-5-6-14(18-17(13)19-23-20-18)16-8-10(2)12(4)22-16;2*1-11-5-7-13-14-8-6-12(2)10-16(14)17(3,4)15(13)9-11;1-5-3-4-6(2)8-7(5)9-11-10-8/h5-12H,1-4H3;6-17,20H,5H2,1-4H3;2*5-8H,1-4H3;2*5-10H,1-4H3;3-4H,1-2H3
InChIKeyHNEKWHGRFSIHSR-UHFFFAOYSA-N
XLogP41.42
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002172.26
LogP ≤ 541.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 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) with MolForge

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Related Compounds

4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 164763910
4-(4,5-dimethylthiophen-2-yl)-7-methyl-2,1,3-benzothiadiazole
CID 164763911
7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 20593658
4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)-2,1,3-benzothiadiazole
CID 160825173
4-[5-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)-2,1,3-benzothiadiazole
CID 91516112
N-(4-butan-2-ylphenyl)-N-[4-[4-(2,4-dimethylphenyl)-3-methylphenyl]phenyl]-4-methylaniline
CID 58720503
7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole
CID 121383807
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
1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;9,9-dimethyl-2-N,7-N-bis[4-(5-methylthiophen-2-yl)phenyl]-2-N,7-N-diphenylfluorene-2,7-diamine;N-[4-(5-methylthiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline;4-phenyl-N-[4-[4-(4-phenyl-N-[4-(3,4,5-trimethylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-[4-(3,4,5-trimethylthiophen-2-yl)phenyl]aniline
CID 160748751
7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 129180998
N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene
CID 91206496
5-[5-[9,9-dimethyl-7-[2-(7,9,9-trimethylfluoren-2-yl)thieno[3,2-b]thiophen-5-yl]fluoren-2-yl]thiophen-2-yl]-2,3-dimethyl-7-(5-methylthiophen-2-yl)thieno[3,4-b]pyrazine
CID 71182218

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCC(C)c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1cc(-c2ccc(-c3cc(C)c(C)s3)c3nsnc23)sc1C.Cc1cc(-c2ccc(-c3cc(C)c(C)s3)c3nsnc23)sc1C.Cc1ccc(-c2sc(-c3ccc(-c4cc(C)c(-c5ccc(C)s5)s4)c4nsnc34)cc2C)s1.Cc1ccc(C)c2nsnc12.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2.Cc1ccc2c(c1)C(C)(C)c1cc(C)ccc1-2.
What is the InChIKey of 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)?
The InChIKey is HNEKWHGRFSIHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2S5.C24H27N.2C18H16N2S3.2C17H18.C8H8N2S/c1-13-11-21(31-25(13)19-9-5-15(3)29-19)17-7-8-18(24-23(17)27-33-28-24)22-12-14(2)26(32-22)20-10-6-16(4)30-20;1-5-20(4)21-10-16-24(17-11-21)25(22-12-6-18(2)7-13-22)23-14-8-19(3)9-15-23;2*1-9-7-15(21-11(9)3)13-5-6-14(18-17(13)19-23-20-18)16-8-10(2)12(4)22-16;2*1-11-5-7-13-14-8-6-12(2)10-16(14)17(3,4)15(13)9-11;1-5-3-4-6(2)8-7(5)9-11-10-8/h5-12H,1-4H3;6-17,20H,5H2,1-4H3;2*5-8H,1-4H3;2*5-10H,1-4H3;3-4H,1-2H3.
What are the key properties of 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)?
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) has a molecular weight of 2172.26 g/mol, XLogP of 41.42, 13 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158529434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).