7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole

C37H33F6N3S3 — CID 123515100

IUPAC7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCn1c2c(c3ccc(C)cc31)C(C)CC(c1ccc(-c3ccc(-c4sc(C)c(C(F)(F)F)c4C(F)(F)F)c4nsnc34)s1)=C2
InChIInChI=1S/C37H33F6N3S3/c1-5-6-7-8-15-46-26-16-19(2)9-10-23(26)30-20(3)17-22(18-27(30)46)28-13-14-29(48-28)24-11-12-25(34-33(24)44-49-45-34)35-32(37(41,42)43)31(21(4)47-35)36(38,39)40/h9-14,16,18,20H,5-8,15,17H2,1-4H3
InChIKeyAOEVDCLMVDTHEN-UHFFFAOYSA-N
MW729.88 g/mol
LogP13.39
Rot. Bonds8

About 7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole

7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 123515100) has the molecular formula C37H33F6N3S3 and a molecular weight of 729.88 g/mol. Its IUPAC name is 7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID123515100
Molecular FormulaC37H33F6N3S3
Molecular Weight729.88 g/mol
Exact Mass729.17
IUPAC Name7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCn1c2c(c3ccc(C)cc31)C(C)CC(c1ccc(-c3ccc(-c4sc(C)c(C(F)(F)F)c4C(F)(F)F)c4nsnc34)s1)=C2
InChIInChI=1S/C37H33F6N3S3/c1-5-6-7-8-15-46-26-16-19(2)9-10-23(26)30-20(3)17-22(18-27(30)46)28-13-14-29(48-28)24-11-12-25(34-33(24)44-49-45-34)35-32(37(41,42)43)31(21(4)47-35)36(38,39)40/h9-14,16,18,20H,5-8,15,17H2,1-4H3
InChIKeyAOEVDCLMVDTHEN-UHFFFAOYSA-N
XLogP13.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.88
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

1,2-Bis[2-methyl-5-(9-ethyl-9H-carbazole-3-yl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene
CID 102047352
1,2-Dimethyl-3-[2-(2-methyl-5-phenyl-3-thienyl)-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]-1H-indole
CID 102496349
11,17-Didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene
CID 134962763
4H4Tididf
CID 139049060
(e)-9-(2-(5-(4-(Trifluoromethyl)phenyl)thiophen-2-yl)vinyl)-9h-carbazole
CID 168431990
9-(Heptadecan-9-yl)-2,7-di(thiophen-2-yl)-9h-carbazole
CID 101781928
3-[3,3,4,4,5,5-Hexafluoro-2-(1,2-dimethyl-1H-indole-3-yl)-1-cyclopentenyl]-2-methyl-1-benzothiophene
CID 12172793
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500519
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500619
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500644
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole
CID 58500691
6-Ethenyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindole
CID 59080059

Frequently Asked Questions

What is the IUPAC name of 7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 123515100) is 7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCn1c2c(c3ccc(C)cc31)C(C)CC(c1ccc(-c3ccc(-c4sc(C)c(C(F)(F)F)c4C(F)(F)F)c4nsnc34)s1)=C2.
What is the InChIKey of 7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is AOEVDCLMVDTHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F6N3S3/c1-5-6-7-8-15-46-26-16-19(2)9-10-23(26)30-20(3)17-22(18-27(30)46)28-13-14-29(48-28)24-11-12-25(34-33(24)44-49-45-34)35-32(37(41,42)43)31(21(4)47-35)36(38,39)40/h9-14,16,18,20H,5-8,15,17H2,1-4H3.
What are the key properties of 7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 729.88 g/mol, XLogP of 13.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(9-hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 123515100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).