5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole

C96H116F2N2O4S4 — CID 163404679

IUPAC5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole
SMILESCCCCCCOc1ccc(C(c2ccc(OCCCCCC)cc2)n2c3cc(-c4sc(-c5cccs5)cc4CC(CC)CCCC)c(F)cc3c3c2c2cc(F)c(-c4sc(-c5cccs5)cc4CC(CC)CCCC)cc2n3C(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C96H116F2N2O4S4/c1-9-17-23-27-53-101-75-45-37-69(38-46-75)91(70-39-47-76(48-40-70)102-54-28-24-18-10-2)99-85-65-79(95-73(59-67(15-7)33-21-13-5)61-89(107-95)87-35-31-57-105-87)83(97)63-81(85)94-93(99)82-64-84(98)80(96-74(60-68(16-8)34-22-14-6)62-90(108-96)88-36-32-58-106-88)66-86(82)100(94)92(71-41-49-77(50-42-71)103-55-29-25-19-11-3)72-43-51-78(52-44-72)104-56-30-26-20-12-4/h31-32,35-52,57-58,61-68,91-92H,9-30,33-34,53-56,59-60H2,1-8H3
InChIKeyPYLWFAKQVACTHT-UHFFFAOYSA-N
MW1528.26 g/mol
LogP30.57
Rot. Bonds46

About 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole

5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole (PubChem CID 163404679) has the molecular formula C96H116F2N2O4S4 and a molecular weight of 1528.26 g/mol. Its IUPAC name is 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole.

Molecular Properties

Compound Name5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole
PubChem CID163404679
Molecular FormulaC96H116F2N2O4S4
Molecular Weight1528.26 g/mol
Exact Mass1526.78
IUPAC Name5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole
SMILESCCCCCCOc1ccc(C(c2ccc(OCCCCCC)cc2)n2c3cc(-c4sc(-c5cccs5)cc4CC(CC)CCCC)c(F)cc3c3c2c2cc(F)c(-c4sc(-c5cccs5)cc4CC(CC)CCCC)cc2n3C(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C96H116F2N2O4S4/c1-9-17-23-27-53-101-75-45-37-69(38-46-75)91(70-39-47-76(48-40-70)102-54-28-24-18-10-2)99-85-65-79(95-73(59-67(15-7)33-21-13-5)61-89(107-95)87-35-31-57-105-87)83(97)63-81(85)94-93(99)82-64-84(98)80(96-74(60-68(16-8)34-22-14-6)62-90(108-96)88-36-32-58-106-88)66-86(82)100(94)92(71-41-49-77(50-42-71)103-55-29-25-19-11-3)72-43-51-78(52-44-72)104-56-30-26-20-12-4/h31-32,35-52,57-58,61-68,91-92H,9-30,33-34,53-56,59-60H2,1-8H3
InChIKeyPYLWFAKQVACTHT-UHFFFAOYSA-N
XLogP30.57
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001528.26
LogP ≤ 530.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole with MolForge

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Related Compounds

4,7-Bis[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole;5,6-difluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;5-fluoro-4,7-bis[5-(4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(2-fluoro-4-methylphenyl)phenyl]-4-[4-[2-fluoro-4-(1,1,2,2-tetrafluoropentyl)phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 157849890
2-[2-[5-(4-Ethoxyphenyl)-3-methylselenophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-ethynoxyphenyl)-3-methylselenophene;2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methyl-1-prop-2-enylpyrrol-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methyl-1-prop-2-enylpyrrole;2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylthiophene;2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-thiophen-2-ylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-thiophen-2-ylthiophene;molecular hydrogen
CID 160930256
2-[2-[1,3-Dimethyl-6-(4-methylphenyl)indol-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,3-dimethyl-6-(4-methylphenyl)indole;2-[3,3,4,4,5,5-hexafluoro-2-[6-(4-methoxyphenyl)-3-methyl-1-benzothiophen-2-yl]cyclopenten-1-yl]-6-(4-methoxyphenyl)-3-methyl-1-benzothiophene;2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-[3-methyl-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1-benzothiophen-2-yl]cyclopenten-1-yl]-3-methyl-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-1-benzothiophene
CID 161956403
5,10-Bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
CID 163404650
5,10-Bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
CID 163404655
5,10-Bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis(3-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole
CID 163404660
5,10-Bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole
CID 163404668
5,10-Bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole
CID 163404687
5,10-Bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-(5-methylthiophen-2-yl)thiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole
CID 163404691
5,10-Bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[4-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole
CID 163404701
5,6-Difluoro-4-[5-(9-heptadecan-9-yl-5-heptadecan-9-yloxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 122217082
5,6-Difluoro-4-[5-[9-henicosan-11-yl-5-(2-hexyldecoxy)carbazol-2-yl]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 122217083

Frequently Asked Questions

What is the IUPAC name of 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole?
The IUPAC name of 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole (CID 163404679) is 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole.
What is the SMILES notation for 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole?
The canonical SMILES for 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole is CCCCCCOc1ccc(C(c2ccc(OCCCCCC)cc2)n2c3cc(-c4sc(-c5cccs5)cc4CC(CC)CCCC)c(F)cc3c3c2c2cc(F)c(-c4sc(-c5cccs5)cc4CC(CC)CCCC)cc2n3C(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole?
The InChIKey is PYLWFAKQVACTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H116F2N2O4S4/c1-9-17-23-27-53-101-75-45-37-69(38-46-75)91(70-39-47-76(48-40-70)102-54-28-24-18-10-2)99-85-65-79(95-73(59-67(15-7)33-21-13-5)61-89(107-95)87-35-31-57-105-87)83(97)63-81(85)94-93(99)82-64-84(98)80(96-74(60-68(16-8)34-22-14-6)62-90(108-96)88-36-32-58-106-88)66-86(82)100(94)92(71-41-49-77(50-42-71)103-55-29-25-19-11-3)72-43-51-78(52-44-72)104-56-30-26-20-12-4/h31-32,35-52,57-58,61-68,91-92H,9-30,33-34,53-56,59-60H2,1-8H3.
What are the key properties of 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole?
5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole has a molecular weight of 1528.26 g/mol, XLogP of 30.57, 46 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis[bis(4-hexoxyphenyl)methyl]-2,7-bis[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole is sourced from PubChem (CID 163404679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).