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

C104H132F2N2O4S4 — CID 163404655

IUPAC5,10-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
SMILESCCCCCCOc1ccc(C(c2ccc(OCCCCCC)cc2)n2c3cc(-c4cc(CCCCCC)c(-c5ccc(CCCCCC)s5)s4)c(F)cc3c3c2c2cc(F)c(-c4cc(CCCCCC)c(-c5ccc(CCCCCC)s5)s4)cc2n3C(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C104H132F2N2O4S4/c1-9-17-25-33-41-79-69-97(115-103(79)95-63-61-85(113-95)43-35-27-19-11-3)87-73-93-89(71-91(87)105)101-102(107(93)99(75-45-53-81(54-46-75)109-65-37-29-21-13-5)76-47-55-82(56-48-76)110-66-38-30-22-14-6)90-72-92(106)88(98-70-80(42-34-26-18-10-2)104(116-98)96-64-62-86(114-96)44-36-28-20-12-4)74-94(90)108(101)100(77-49-57-83(58-50-77)111-67-39-31-23-15-7)78-51-59-84(60-52-78)112-68-40-32-24-16-8/h45-64,69-74,99-100H,9-44,65-68H2,1-8H3
InChIKeyQJNYIYJKPGNMSM-UHFFFAOYSA-N
MW1640.47 g/mol
LogP33.54
Rot. Bonds54

About 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

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 (PubChem CID 163404655) has the molecular formula C104H132F2N2O4S4 and a molecular weight of 1640.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,10-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
PubChem CID163404655
Molecular FormulaC104H132F2N2O4S4
Molecular Weight1640.47 g/mol
Exact Mass1638.90
IUPAC Name5,10-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
SMILESCCCCCCOc1ccc(C(c2ccc(OCCCCCC)cc2)n2c3cc(-c4cc(CCCCCC)c(-c5ccc(CCCCCC)s5)s4)c(F)cc3c3c2c2cc(F)c(-c4cc(CCCCCC)c(-c5ccc(CCCCCC)s5)s4)cc2n3C(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C104H132F2N2O4S4/c1-9-17-25-33-41-79-69-97(115-103(79)95-63-61-85(113-95)43-35-27-19-11-3)87-73-93-89(71-91(87)105)101-102(107(93)99(75-45-53-81(54-46-75)109-65-37-29-21-13-5)76-47-55-82(56-48-76)110-66-38-30-22-14-6)90-72-92(106)88(98-70-80(42-34-26-18-10-2)104(116-98)96-64-62-86(114-96)44-36-28-20-12-4)74-94(90)108(101)100(77-49-57-83(58-50-77)111-67-39-31-23-15-7)78-51-59-84(60-52-78)112-68-40-32-24-16-8/h45-64,69-74,99-100H,9-44,65-68H2,1-8H3
InChIKeyQJNYIYJKPGNMSM-UHFFFAOYSA-N
XLogP33.54
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds54
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001640.47
LogP ≤ 533.54
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]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-Bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline
CID 59718123
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(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[3-(2-ethylhexyl)-5-thiophen-2-ylthiophen-2-yl]-3,8-difluoroindolo[3,2-b]indole
CID 163404679
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOc1ccc(C(c2ccc(OCCCCCC)cc2)n2c3cc(-c4cc(CCCCCC)c(-c5ccc(CCCCCC)s5)s4)c(F)cc3c3c2c2cc(F)c(-c4cc(CCCCCC)c(-c5ccc(CCCCCC)s5)s4)cc2n3C(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is QJNYIYJKPGNMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H132F2N2O4S4/c1-9-17-25-33-41-79-69-97(115-103(79)95-63-61-85(113-95)43-35-27-19-11-3)87-73-93-89(71-91(87)105)101-102(107(93)99(75-45-53-81(54-46-75)109-65-37-29-21-13-5)76-47-55-82(56-48-76)110-66-38-30-22-14-6)90-72-92(106)88(98-70-80(42-34-26-18-10-2)104(116-98)96-64-62-86(114-96)44-36-28-20-12-4)74-94(90)108(101)100(77-49-57-83(58-50-77)111-67-39-31-23-15-7)78-51-59-84(60-52-78)112-68-40-32-24-16-8/h45-64,69-74,99-100H,9-44,65-68H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 1640.47 g/mol, XLogP of 33.54, 54 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]-3,8-difluoro-2,7-bis[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole is sourced from PubChem (CID 163404655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).