9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

C70H74F2N6S8 — CID 164934010

IUPAC9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc5c(s4)c4cc6c(cc4n5CC(CC)CCCC)c4sc(-c5c(F)cc(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nsnc57)cc4n6CC(CC)CCCC)c4nsnc34)s2)s1
InChIInChI=1S/C70H74F2N6S8/c1-7-13-17-19-23-43-25-27-57(79-43)59-31-29-55(81-59)47-33-49(71)63(67-65(47)73-85-75-67)61-37-53-69(83-61)45-35-52-46(36-51(45)77(53)39-41(11-5)21-15-9-3)70-54(78(52)40-42(12-6)22-16-10-4)38-62(84-70)64-50(72)34-48(66-68(64)76-86-74-66)56-30-32-60(82-56)58-28-26-44(80-58)24-20-18-14-8-2/h25-38,41-42H,7-24,39-40H2,1-6H3
InChIKeyAPDHKWWISZXFHT-UHFFFAOYSA-N
MW1293.94 g/mol
LogP25.24
Rot. Bonds28

About 9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 164934010) has the molecular formula C70H74F2N6S8 and a molecular weight of 1293.94 g/mol. Its IUPAC name is 9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

Molecular Properties

Compound Name9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
PubChem CID164934010
Molecular FormulaC70H74F2N6S8
Molecular Weight1293.94 g/mol
Exact Mass1292.37
IUPAC Name9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc5c(s4)c4cc6c(cc4n5CC(CC)CCCC)c4sc(-c5c(F)cc(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nsnc57)cc4n6CC(CC)CCCC)c4nsnc34)s2)s1
InChIInChI=1S/C70H74F2N6S8/c1-7-13-17-19-23-43-25-27-57(79-43)59-31-29-55(81-59)47-33-49(71)63(67-65(47)73-85-75-67)61-37-53-69(83-61)45-35-52-46(36-51(45)77(53)39-41(11-5)21-15-9-3)70-54(78(52)40-42(12-6)22-16-10-4)38-62(84-70)64-50(72)34-48(66-68(64)76-86-74-66)56-30-32-60(82-56)58-28-26-44(80-58)24-20-18-14-8-2/h25-38,41-42H,7-24,39-40H2,1-6H3
InChIKeyAPDHKWWISZXFHT-UHFFFAOYSA-N
XLogP25.24
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.94
LogP ≤ 525.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The IUPAC name of 9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (CID 164934010) is 9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.
What is the SMILES notation for 9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The canonical SMILES for 9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is CCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc5c(s4)c4cc6c(cc4n5CC(CC)CCCC)c4sc(-c5c(F)cc(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nsnc57)cc4n6CC(CC)CCCC)c4nsnc34)s2)s1.
What is the InChIKey of 9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The InChIKey is APDHKWWISZXFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H74F2N6S8/c1-7-13-17-19-23-43-25-27-57(79-43)59-31-29-55(81-59)47-33-49(71)63(67-65(47)73-85-75-67)61-37-53-69(83-61)45-35-52-46(36-51(45)77(53)39-41(11-5)21-15-9-3)70-54(78(52)40-42(12-6)22-16-10-4)38-62(84-70)64-50(72)34-48(66-68(64)76-86-74-66)56-30-32-60(82-56)58-28-26-44(80-58)24-20-18-14-8-2/h25-38,41-42H,7-24,39-40H2,1-6H3.
What are the key properties of 9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene has a molecular weight of 1293.94 g/mol, XLogP of 25.24, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-bis(2-ethylhexyl)-6,15-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is sourced from PubChem (CID 164934010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).