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

C92H108F2N2O4S4 — CID 163404660

IUPAC5,10-bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis(3-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole
SMILESCCCCCCOc1ccc(C(c2ccc(OCCCCCC)cc2)n2c3cc(-c4sc(-c5cccs5)cc4CCCCCC)c(F)cc3c3c2c2cc(F)c(-c4sc(-c5cccs5)cc4CCCCCC)cc2n3C(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C92H108F2N2O4S4/c1-7-13-19-25-33-69-59-85(83-35-31-57-101-83)103-91(69)75-63-81-77(61-79(75)93)89-90(95(81)87(65-37-45-71(46-38-65)97-53-27-21-15-9-3)66-39-47-72(48-40-66)98-54-28-22-16-10-4)78-62-80(94)76(92-70(34-26-20-14-8-2)60-86(104-92)84-36-32-58-102-84)64-82(78)96(89)88(67-41-49-73(50-42-67)99-55-29-23-17-11-5)68-43-51-74(52-44-68)100-56-30-24-18-12-6/h31-32,35-52,57-64,87-88H,7-30,33-34,53-56H2,1-6H3
InChIKeyZEHDLWDOBXYGBK-UHFFFAOYSA-N
MW1472.15 g/mol
LogP29.30
Rot. Bonds44

About 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

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 (PubChem CID 163404660) has the molecular formula C92H108F2N2O4S4 and a molecular weight of 1472.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,10-bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis(3-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole
PubChem CID163404660
Molecular FormulaC92H108F2N2O4S4
Molecular Weight1472.15 g/mol
Exact Mass1470.72
IUPAC Name5,10-bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis(3-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole
SMILESCCCCCCOc1ccc(C(c2ccc(OCCCCCC)cc2)n2c3cc(-c4sc(-c5cccs5)cc4CCCCCC)c(F)cc3c3c2c2cc(F)c(-c4sc(-c5cccs5)cc4CCCCCC)cc2n3C(c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C92H108F2N2O4S4/c1-7-13-19-25-33-69-59-85(83-35-31-57-101-83)103-91(69)75-63-81-77(61-79(75)93)89-90(95(81)87(65-37-45-71(46-38-65)97-53-27-21-15-9-3)66-39-47-72(48-40-66)98-54-28-22-16-10-4)78-62-80(94)76(92-70(34-26-20-14-8-2)60-86(104-92)84-36-32-58-102-84)64-82(78)96(89)88(67-41-49-73(50-42-67)99-55-29-23-17-11-5)68-43-51-74(52-44-68)100-56-30-24-18-12-6/h31-32,35-52,57-64,87-88H,7-30,33-34,53-56H2,1-6H3
InChIKeyZEHDLWDOBXYGBK-UHFFFAOYSA-N
XLogP29.30
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001472.15
LogP ≤ 529.30
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(3-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole with MolForge

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Related Compounds

3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 141443741
3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010
3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene
CID 101104618
3,8-difluoro-2,7-bis[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole
CID 163404685
3,8-difluoro-2,7-bis[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole
CID 163404669
[5-[3-butyl-5-[4-butyl-5-[5-(4-butyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-trimethylsilane
CID 10700156
3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene
CID 102098202
3-[6-(4-methoxyphenoxy)hexyl]-2-thiophen-2-ylthiophene
CID 86247160
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
2-(2,5-dibutoxyphenyl)thiophene
CID 3633099
benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate
CID 101055827

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOc1ccc(C(c2ccc(OCCCCCC)cc2)n2c3cc(-c4sc(-c5cccs5)cc4CCCCCC)c(F)cc3c3c2c2cc(F)c(-c4sc(-c5cccs5)cc4CCCCCC)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(3-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole?
The InChIKey is ZEHDLWDOBXYGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H108F2N2O4S4/c1-7-13-19-25-33-69-59-85(83-35-31-57-101-83)103-91(69)75-63-81-77(61-79(75)93)89-90(95(81)87(65-37-45-71(46-38-65)97-53-27-21-15-9-3)66-39-47-72(48-40-66)98-54-28-22-16-10-4)78-62-80(94)76(92-70(34-26-20-14-8-2)60-86(104-92)84-36-32-58-102-84)64-82(78)96(89)88(67-41-49-73(50-42-67)99-55-29-23-17-11-5)68-43-51-74(52-44-68)100-56-30-24-18-12-6/h31-32,35-52,57-64,87-88H,7-30,33-34,53-56H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1472.15 g/mol, XLogP of 29.30, 44 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(3-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole is sourced from PubChem (CID 163404660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).