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

C50H56F2N2S4 — CID 163404647

IUPAC2,7-bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole
SMILESCCCCCCn1c2cc(-c3cc(CCCC)c(-c4cccs4)s3)c(F)cc2c2c1c1cc(F)c(-c3cc(CCCC)c(-c4cccs4)s3)cc1n2CCCCCC
InChIInChI=1S/C50H56F2N2S4/c1-5-9-13-15-23-53-41-31-35(45-27-33(19-11-7-3)49(57-45)43-21-17-25-55-43)39(51)29-37(41)48-47(53)38-30-40(52)36(32-42(38)54(48)24-16-14-10-6-2)46-28-34(20-12-8-4)50(58-46)44-22-18-26-56-44/h17-18,21-22,25-32H,5-16,19-20,23-24H2,1-4H3
InChIKeyJCPOSHSSNSTLKE-UHFFFAOYSA-N
MW851.28 g/mol
LogP17.79
Rot. Bonds20

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

2,7-bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole (PubChem CID 163404647) has the molecular formula C50H56F2N2S4 and a molecular weight of 851.28 g/mol. Its IUPAC name is 2,7-bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole.

Molecular Properties

Compound Name2,7-bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole
PubChem CID163404647
Molecular FormulaC50H56F2N2S4
Molecular Weight851.28 g/mol
Exact Mass850.33
IUPAC Name2,7-bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole
SMILESCCCCCCn1c2cc(-c3cc(CCCC)c(-c4cccs4)s3)c(F)cc2c2c1c1cc(F)c(-c3cc(CCCC)c(-c4cccs4)s3)cc1n2CCCCCC
InChIInChI=1S/C50H56F2N2S4/c1-5-9-13-15-23-53-41-31-35(45-27-33(19-11-7-3)49(57-45)43-21-17-25-55-43)39(51)29-37(41)48-47(53)38-30-40(52)36(32-42(38)54(48)24-16-14-10-6-2)46-28-34(20-12-8-4)50(58-46)44-22-18-26-56-44/h17-18,21-22,25-32H,5-16,19-20,23-24H2,1-4H3
InChIKeyJCPOSHSSNSTLKE-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

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4H4Tididf
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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
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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole?
The IUPAC name of 2,7-bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole (CID 163404647) is 2,7-bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole.
What is the SMILES notation for 2,7-bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole?
The canonical SMILES for 2,7-bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole is CCCCCCn1c2cc(-c3cc(CCCC)c(-c4cccs4)s3)c(F)cc2c2c1c1cc(F)c(-c3cc(CCCC)c(-c4cccs4)s3)cc1n2CCCCCC.
What is the InChIKey of 2,7-bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole?
The InChIKey is JCPOSHSSNSTLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56F2N2S4/c1-5-9-13-15-23-53-41-31-35(45-27-33(19-11-7-3)49(57-45)43-21-17-25-55-43)39(51)29-37(41)48-47(53)38-30-40(52)36(32-42(38)54(48)24-16-14-10-6-2)46-28-34(20-12-8-4)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 2,7-bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole?
2,7-bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[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 2,7-bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole is sourced from PubChem (CID 163404647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).