3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole

C58H72F2N2S4 — CID 153408891

IUPAC3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole
SMILESCCCCCCCCn1c2cc(-c3ccc(-c4ccc(CCCCCC)s4)s3)c(F)cc2c2c1c1cc(F)c(-c3ccc(-c4ccc(CCCCCC)s4)s3)cc1n2CCCCCCCC
InChIInChI=1S/C58H72F2N2S4/c1-5-9-13-17-19-23-35-61-49-39-43(51-31-33-55(65-51)53-29-27-41(63-53)25-21-15-11-7-3)47(59)37-45(49)58-57(61)46-38-48(60)44(40-50(46)62(58)36-24-20-18-14-10-6-2)52-32-34-56(66-52)54-30-28-42(64-54)26-22-16-12-8-4/h27-34,37-40H,5-26,35-36H2,1-4H3
InChIKeyDOKNVFXYEIYSRK-UHFFFAOYSA-N
MW963.49 g/mol
LogP20.91
Rot. Bonds28

About 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole

3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole (PubChem CID 153408891) has the molecular formula C58H72F2N2S4 and a molecular weight of 963.49 g/mol. Its IUPAC name is 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole.

Molecular Properties

Compound Name3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole
PubChem CID153408891
Molecular FormulaC58H72F2N2S4
Molecular Weight963.49 g/mol
Exact Mass962.45
IUPAC Name3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole
SMILESCCCCCCCCn1c2cc(-c3ccc(-c4ccc(CCCCCC)s4)s3)c(F)cc2c2c1c1cc(F)c(-c3ccc(-c4ccc(CCCCCC)s4)s3)cc1n2CCCCCCCC
InChIInChI=1S/C58H72F2N2S4/c1-5-9-13-17-19-23-35-61-49-39-43(51-31-33-55(65-51)53-29-27-41(63-53)25-21-15-11-7-3)47(59)37-45(49)58-57(61)46-38-48(60)44(40-50(46)62(58)36-24-20-18-14-10-6-2)52-32-34-56(66-52)54-30-28-42(64-54)26-22-16-12-8-4/h27-34,37-40H,5-26,35-36H2,1-4H3
InChIKeyDOKNVFXYEIYSRK-UHFFFAOYSA-N
XLogP20.91
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.49
LogP ≤ 520.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Benzyl-7-fluoro-2-methyl-4H-thiazolo[5,4-b]indole
CID 2039005
Diethyl-[2-(7-fluoro-2-methyl-thiazolo[5,4-b]indol-4-yl)-ethyl]-amine
CID 2996931
4-(2-Fluoro-benzyl)-2-methyl-4H-thiazolo[5,4-b]indole
CID 1831278
7-Fluoro-4-(4-fluoro-benzyl)-2-methyl-4H-thiazolo[5,4-b]indole
CID 1846252
7-Fluoro-4-(2-fluoro-benzyl)-2-methyl-4H-thiazolo[5,4-b]indole
CID 1960909
11,17-Didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene
CID 134962763
4H4Tididf
CID 139049060
2-methyl-4-(2-phenylethyl)-4H-[1,3]thiazolo[5,4-b]indole
CID 953932
9-(Heptadecan-9-yl)-2,7-di(thiophen-2-yl)-9h-carbazole
CID 101781928
7-fluoro-2-methyl-4-[2-(piperidin-1-yl)ethyl]-4H-[1,3]thiazolo[5,4-b]indole
CID 1845909
N,N-diethyl-2-(7-fluoro-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-4-yl)ethanamine
CID 1967682
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500519

Frequently Asked Questions

What is the IUPAC name of 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole?
The IUPAC name of 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole (CID 153408891) is 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole.
What is the SMILES notation for 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole?
The canonical SMILES for 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole is CCCCCCCCn1c2cc(-c3ccc(-c4ccc(CCCCCC)s4)s3)c(F)cc2c2c1c1cc(F)c(-c3ccc(-c4ccc(CCCCCC)s4)s3)cc1n2CCCCCCCC.
What is the InChIKey of 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole?
The InChIKey is DOKNVFXYEIYSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72F2N2S4/c1-5-9-13-17-19-23-35-61-49-39-43(51-31-33-55(65-51)53-29-27-41(63-53)25-21-15-11-7-3)47(59)37-45(49)58-57(61)46-38-48(60)44(40-50(46)62(58)36-24-20-18-14-10-6-2)52-32-34-56(66-52)54-30-28-42(64-54)26-22-16-12-8-4/h27-34,37-40H,5-26,35-36H2,1-4H3.
What are the key properties of 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole?
3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole has a molecular weight of 963.49 g/mol, XLogP of 20.91, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole is sourced from PubChem (CID 153408891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).