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

C62H80F2N2S4 — CID 153408884

IUPAC5,10-bis(2-ethyloctyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
SMILESCCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CC(CC)CCCCCC)n4CC(CC)CCCCCC)s2)s1
InChIInChI=1S/C62H80F2N2S4/c1-7-13-17-21-25-43(11-5)41-65-53-39-47(55-33-35-59(69-55)57-31-29-45(67-57)27-23-19-15-9-3)51(63)37-49(53)62-61(65)50-38-52(64)48(40-54(50)66(62)42-44(12-6)26-22-18-14-8-2)56-34-36-60(70-56)58-32-30-46(68-58)28-24-20-16-10-4/h29-40,43-44H,7-28,41-42H2,1-6H3
InChIKeyDBDBSUPNPAAWHD-UHFFFAOYSA-N
MW1019.60 g/mol
LogP22.18
Rot. Bonds30

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

5,10-bis(2-ethyloctyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole (PubChem CID 153408884) has the molecular formula C62H80F2N2S4 and a molecular weight of 1019.60 g/mol. Its IUPAC name is 5,10-bis(2-ethyloctyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole.

Molecular Properties

Compound Name5,10-bis(2-ethyloctyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
PubChem CID153408884
Molecular FormulaC62H80F2N2S4
Molecular Weight1019.60 g/mol
Exact Mass1018.52
IUPAC Name5,10-bis(2-ethyloctyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
SMILESCCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CC(CC)CCCCCC)n4CC(CC)CCCCCC)s2)s1
InChIInChI=1S/C62H80F2N2S4/c1-7-13-17-21-25-43(11-5)41-65-53-39-47(55-33-35-59(69-55)57-31-29-45(67-57)27-23-19-15-9-3)51(63)37-49(53)62-61(65)50-38-52(64)48(40-54(50)66(62)42-44(12-6)26-22-18-14-8-2)56-34-36-60(70-56)58-32-30-46(68-58)28-24-20-16-10-4/h29-40,43-44H,7-28,41-42H2,1-6H3
InChIKeyDBDBSUPNPAAWHD-UHFFFAOYSA-N
XLogP22.18
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.60
LogP ≤ 522.18
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
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
9-(Heptadecan-9-yl)-2,7-di(thiophen-2-yl)-9h-carbazole
CID 101781928
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
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500619
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500644
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole
CID 58500691

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(2-ethyloctyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole?
The IUPAC name of 5,10-bis(2-ethyloctyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole (CID 153408884) is 5,10-bis(2-ethyloctyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole.
What is the SMILES notation for 5,10-bis(2-ethyloctyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole?
The canonical SMILES for 5,10-bis(2-ethyloctyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole is CCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CC(CC)CCCCCC)n4CC(CC)CCCCCC)s2)s1.
What is the InChIKey of 5,10-bis(2-ethyloctyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole?
The InChIKey is DBDBSUPNPAAWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H80F2N2S4/c1-7-13-17-21-25-43(11-5)41-65-53-39-47(55-33-35-59(69-55)57-31-29-45(67-57)27-23-19-15-9-3)51(63)37-49(53)62-61(65)50-38-52(64)48(40-54(50)66(62)42-44(12-6)26-22-18-14-8-2)56-34-36-60(70-56)58-32-30-46(68-58)28-24-20-16-10-4/h29-40,43-44H,7-28,41-42H2,1-6H3.
What are the key properties of 5,10-bis(2-ethyloctyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole?
5,10-bis(2-ethyloctyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole has a molecular weight of 1019.60 g/mol, XLogP of 22.18, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(2-ethyloctyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole is sourced from PubChem (CID 153408884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).