7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole — IUPAC name, SMILES, InChIKey & properties

Name: 7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 132561057) has the molecular formula C96H110F4N4O2S8 and a molecular weight of 1684.49 g/mol. Its IUPAC name is 7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name	7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID	132561057
Molecular Formula	C96H110F4N4O2S8
Molecular Weight	1684.49 g/mol
Exact Mass	1682.63
IUPAC Name	7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILES	CCCCCCc1ccc(-c2ccc(-c3c(F)c(F)c(-c4ccc(-c5cc6c(s5)-c5cc7c(cc5C6(CC(CC)CCCC)CC(CC)CCCC)-c5sc(-c6ccc(-c8c(F)c(F)c(-c9ccc(-c%10ccc(CCCCCC)s%10)s9)c9nsnc89)o6)cc5C7(CC(CC)CCCC)CC(CC)CCCC)o4)c4nsnc34)s2)s1
InChI	InChI=1S/C96H110F4N4O2S8/c1-11-21-27-29-35-61-37-43-73(107-61)75-45-47-77(109-75)83-87(99)85(97)81(89-91(83)103-113-101-89)71-41-39-69(105-71)79-51-67-93(111-79)63-49-66-64(50-65(63)95(67,53-57(17-7)31-23-13-3)54-58(18-8)32-24-14-4)94-68(96(66,55-59(19-9)33-25-15-5)56-60(20-10)34-26-16-6)52-80(112-94)70-40-42-72(106-70)82-86(98)88(100)84(92-90(82)102-114-104-92)78-48-46-76(110-78)74-44-38-62(108-74)36-30-28-22-12-2/h37-52,57-60H,11-36,53-56H2,1-10H3
InChIKey	LECSYUYYSRLNEG-UHFFFAOYSA-N
XLogP	34.35
TPSA	77.84 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	42
Heavy Atoms	114
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.49
LogP ≤ 5	34.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze 7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 132561057) is 7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

What is the SMILES notation for 7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The canonical SMILES for 7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCc1ccc(-c2ccc(-c3c(F)c(F)c(-c4ccc(-c5cc6c(s5)-c5cc7c(cc5C6(CC(CC)CCCC)CC(CC)CCCC)-c5sc(-c6ccc(-c8c(F)c(F)c(-c9ccc(-c%10ccc(CCCCCC)s%10)s9)c9nsnc89)o6)cc5C7(CC(CC)CCCC)CC(CC)CCCC)o4)c4nsnc34)s2)s1.

What is the InChIKey of 7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The InChIKey is LECSYUYYSRLNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H110F4N4O2S8/c1-11-21-27-29-35-61-37-43-73(107-61)75-45-47-77(109-75)83-87(99)85(97)81(89-91(83)103-113-101-89)71-41-39-69(105-71)79-51-67-93(111-79)63-49-66-64(50-65(63)95(67,53-57(17-7)31-23-13-3)54-58(18-8)32-24-14-4)94-68(96(66,55-59(19-9)33-25-15-5)56-60(20-10)34-26-16-6)52-80(112-94)70-40-42-72(106-70)82-86(98)88(100)84(92-90(82)102-114-104-92)78-48-46-76(110-78)74-44-38-62(108-74)36-30-28-22-12-2/h37-52,57-60H,11-36,53-56H2,1-10H3.

What are the key properties of 7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?

Where does this data come from?

All data for 7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 132561057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).