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

C54H64F2N2S4 — CID 163404645

IUPAC3,8-difluoro-5,10-dihexyl-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)cc4n2CCCCCC)n3CCCCCC)sc1-c1cccs1
InChIInChI=1S/C54H64F2N2S4/c1-5-9-13-17-23-37-31-49(61-53(37)47-25-21-29-59-47)39-35-45-41(33-43(39)55)51-52(57(45)27-19-15-11-7-3)42-34-44(56)40(36-46(42)58(51)28-20-16-12-8-4)50-32-38(24-18-14-10-6-2)54(62-50)48-26-22-30-60-48/h21-22,25-26,29-36H,5-20,23-24,27-28H2,1-4H3
InChIKeyKTUDQDLXTXIAPX-UHFFFAOYSA-N
MW907.38 g/mol
LogP19.35
Rot. Bonds24

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

3,8-difluoro-5,10-dihexyl-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole (PubChem CID 163404645) has the molecular formula C54H64F2N2S4 and a molecular weight of 907.38 g/mol. Its IUPAC name is 3,8-difluoro-5,10-dihexyl-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole.

Molecular Properties

Compound Name3,8-difluoro-5,10-dihexyl-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole
PubChem CID163404645
Molecular FormulaC54H64F2N2S4
Molecular Weight907.38 g/mol
Exact Mass906.39
IUPAC Name3,8-difluoro-5,10-dihexyl-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)cc4n2CCCCCC)n3CCCCCC)sc1-c1cccs1
InChIInChI=1S/C54H64F2N2S4/c1-5-9-13-17-23-37-31-49(61-53(37)47-25-21-29-59-47)39-35-45-41(33-43(39)55)51-52(57(45)27-19-15-11-7-3)42-34-44(56)40(36-46(42)58(51)28-20-16-12-8-4)50-32-38(24-18-14-10-6-2)54(62-50)48-26-22-30-60-48/h21-22,25-26,29-36H,5-20,23-24,27-28H2,1-4H3
InChIKeyKTUDQDLXTXIAPX-UHFFFAOYSA-N
XLogP19.35
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.38
LogP ≤ 519.35
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 3,8-difluoro-5,10-dihexyl-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole?
The IUPAC name of 3,8-difluoro-5,10-dihexyl-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole (CID 163404645) is 3,8-difluoro-5,10-dihexyl-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole.
What is the SMILES notation for 3,8-difluoro-5,10-dihexyl-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole?
The canonical SMILES for 3,8-difluoro-5,10-dihexyl-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)cc4n2CCCCCC)n3CCCCCC)sc1-c1cccs1.
What is the InChIKey of 3,8-difluoro-5,10-dihexyl-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole?
The InChIKey is KTUDQDLXTXIAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64F2N2S4/c1-5-9-13-17-23-37-31-49(61-53(37)47-25-21-29-59-47)39-35-45-41(33-43(39)55)51-52(57(45)27-19-15-11-7-3)42-34-44(56)40(36-46(42)58(51)28-20-16-12-8-4)50-32-38(24-18-14-10-6-2)54(62-50)48-26-22-30-60-48/h21-22,25-26,29-36H,5-20,23-24,27-28H2,1-4H3.
What are the key properties of 3,8-difluoro-5,10-dihexyl-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole?
3,8-difluoro-5,10-dihexyl-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole has a molecular weight of 907.38 g/mol, XLogP of 19.35, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-difluoro-5,10-dihexyl-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole is sourced from PubChem (CID 163404645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).