5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole

C50H56F2N2S4 — CID 163404648

IUPAC5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole
SMILESCCCCCCc1cc(-c2cc3c(cc2F)c2c(c4cc(F)c(-c5cc(CCCCCC)c(-c6cccs6)s5)cc4n2CCCC)n3CCCC)sc1-c1cccs1
InChIInChI=1S/C50H56F2N2S4/c1-5-9-13-15-19-33-27-45(57-49(33)43-21-17-25-55-43)35-31-41-37(29-39(35)51)47-48(53(41)23-11-7-3)38-30-40(52)36(32-42(38)54(47)24-12-8-4)46-28-34(20-16-14-10-6-2)50(58-46)44-22-18-26-56-44/h17-18,21-22,25-32H,5-16,19-20,23-24H2,1-4H3
InChIKeyUYFZIIYVHZZYQI-UHFFFAOYSA-N
MW851.28 g/mol
LogP17.79
Rot. Bonds20

About 5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole

5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole (PubChem CID 163404648) has the molecular formula C50H56F2N2S4 and a molecular weight of 851.28 g/mol. Its IUPAC name is 5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole.

Molecular Properties

Compound Name5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole
PubChem CID163404648
Molecular FormulaC50H56F2N2S4
Molecular Weight851.28 g/mol
Exact Mass850.33
IUPAC Name5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole
SMILESCCCCCCc1cc(-c2cc3c(cc2F)c2c(c4cc(F)c(-c5cc(CCCCCC)c(-c6cccs6)s5)cc4n2CCCC)n3CCCC)sc1-c1cccs1
InChIInChI=1S/C50H56F2N2S4/c1-5-9-13-15-19-33-27-45(57-49(33)43-21-17-25-55-43)35-31-41-37(29-39(35)51)47-48(53(41)23-11-7-3)38-30-40(52)36(32-42(38)54(47)24-12-8-4)46-28-34(20-16-14-10-6-2)50(58-46)44-22-18-26-56-44/h17-18,21-22,25-32H,5-16,19-20,23-24H2,1-4H3
InChIKeyUYFZIIYVHZZYQI-UHFFFAOYSA-N
XLogP17.79
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.28
LogP ≤ 517.79
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
9,18-Dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 71528054
9-(Heptadecan-9-yl)-2,7-di(thiophen-2-yl)-9h-carbazole
CID 101781928
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-[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
4-[5-[7-[3-Dodecyl-5-[7-(4-dodecyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-5,6-difluoro-7-[5-(9-heptadecan-9-yl-7-methylcarbazol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 89738346

Frequently Asked Questions

What is the IUPAC name of 5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole?
The IUPAC name of 5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole (CID 163404648) is 5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole.
What is the SMILES notation for 5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole?
The canonical SMILES for 5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole is CCCCCCc1cc(-c2cc3c(cc2F)c2c(c4cc(F)c(-c5cc(CCCCCC)c(-c6cccs6)s5)cc4n2CCCC)n3CCCC)sc1-c1cccs1.
What is the InChIKey of 5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole?
The InChIKey is UYFZIIYVHZZYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56F2N2S4/c1-5-9-13-15-19-33-27-45(57-49(33)43-21-17-25-55-43)35-31-41-37(29-39(35)51)47-48(53(41)23-11-7-3)38-30-40(52)36(32-42(38)54(47)24-12-8-4)46-28-34(20-16-14-10-6-2)50(58-46)44-22-18-26-56-44/h17-18,21-22,25-32H,5-16,19-20,23-24H2,1-4H3.
What are the key properties of 5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole?
5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole has a molecular weight of 851.28 g/mol, XLogP of 17.79, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole is sourced from PubChem (CID 163404648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).