7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole — IUPAC name, SMILES, InChIKey & properties

Name: 7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole

7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 132562961) has the molecular formula C112H134F4N4S12 and a molecular weight of 1997.13 g/mol. Its IUPAC name is 7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name	7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole
PubChem CID	132562961
Molecular Formula	C112H134F4N4S12
Molecular Weight	1997.13 g/mol
Exact Mass	1994.72
IUPAC Name	7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILES	CCCCCCCCCCCCc1ccc(-c2ccc(-c3c(F)c(F)c(-c4cc5sc(-c6cc7c(s6)-c6cc8c(cc6C7(CC(CC)CCCC)CC(CC)CCCC)-c6sc(-c7cc9sc(-c%10c(F)c(F)c(-c%11ccc(-c%12ccc(CCCCCCCCCCCC)s%12)s%11)c%11nsnc%10%11)cc9s7)cc6C8(CC(CC)CCCC)CC(CC)CCCC)cc5s4)c4nsnc34)s2)s1
InChI	InChI=1S/C112H134F4N4S12/c1-11-21-27-29-31-33-35-37-39-41-47-73-49-51-81(121-73)83-53-55-85(123-83)97-101(113)103(115)99(107-105(97)117-131-119-107)95-63-93-91(127-95)61-89(125-93)87-59-79-109(129-87)75-57-78-76(58-77(75)111(79,65-69(17-7)43-23-13-3)66-70(18-8)44-24-14-4)110-80(112(78,67-71(19-9)45-25-15-5)68-72(20-10)46-26-16-6)60-88(130-110)90-62-92-94(126-90)64-96(128-92)100-104(116)102(114)98(106-108(100)120-132-118-106)86-56-54-84(124-86)82-52-50-74(122-82)48-42-40-38-36-34-32-30-28-22-12-2/h49-64,69-72H,11-48,65-68H2,1-10H3
InChIKey	TWPSJDYTWDAKEL-UHFFFAOYSA-N
XLogP	42.40
TPSA	51.56 Å²
H-Bond Donors
H-Bond Acceptors	16
Rotatable Bonds	54
Heavy Atoms	132
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.13
LogP ≤ 5	42.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze 7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole?

The IUPAC name of 7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole (CID 132562961) is 7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

What is the SMILES notation for 7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole?

The canonical SMILES for 7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole is CCCCCCCCCCCCc1ccc(-c2ccc(-c3c(F)c(F)c(-c4cc5sc(-c6cc7c(s6)-c6cc8c(cc6C7(CC(CC)CCCC)CC(CC)CCCC)-c6sc(-c7cc9sc(-c%10c(F)c(F)c(-c%11ccc(-c%12ccc(CCCCCCCCCCCC)s%12)s%11)c%11nsnc%10%11)cc9s7)cc6C8(CC(CC)CCCC)CC(CC)CCCC)cc5s4)c4nsnc34)s2)s1.

What is the InChIKey of 7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole?

The InChIKey is TWPSJDYTWDAKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H134F4N4S12/c1-11-21-27-29-31-33-35-37-39-41-47-73-49-51-81(121-73)83-53-55-85(123-83)97-101(113)103(115)99(107-105(97)117-131-119-107)95-63-93-91(127-95)61-89(125-93)87-59-79-109(129-87)75-57-78-76(58-77(75)111(79,65-69(17-7)43-23-13-3)66-70(18-8)44-24-14-4)110-80(112(78,67-71(19-9)45-25-15-5)68-72(20-10)46-26-16-6)60-88(130-110)90-62-92-94(126-90)64-96(128-92)100-104(116)102(114)98(106-108(100)120-132-118-106)86-56-54-84(124-86)82-52-50-74(122-82)48-42-40-38-36-34-32-30-28-22-12-2/h49-64,69-72H,11-48,65-68H2,1-10H3.

What are the key properties of 7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole?

Where does this data come from?

All data for 7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 132562961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).