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

C46H58Br2F2N2S2 — CID 172713432

IUPAC2,7-bis(5-bromo-3-hexylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole
SMILESCCCCCCc1cc(Br)sc1-c1cc2c(cc1F)c1c(c3cc(F)c(-c4sc(Br)cc4CCCCCC)cc3n1CCCCCC)n2CCCCCC
InChIInChI=1S/C46H58Br2F2N2S2/c1-5-9-13-17-21-31-25-41(47)53-45(31)33-29-39-35(27-37(33)49)43-44(51(39)23-19-15-11-7-3)36-28-38(50)34(30-40(36)52(43)24-20-16-12-8-4)46-32(26-42(48)54-46)22-18-14-10-6-2/h25-30H,5-24H2,1-4H3
InChIKeyFNWAXELRGRUFOF-UHFFFAOYSA-N
MW900.92 g/mol
LogP17.42
Rot. Bonds22

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

2,7-bis(5-bromo-3-hexylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole (PubChem CID 172713432) has the molecular formula C46H58Br2F2N2S2 and a molecular weight of 900.92 g/mol. Its IUPAC name is 2,7-bis(5-bromo-3-hexylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole.

Molecular Properties

Compound Name2,7-bis(5-bromo-3-hexylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole
PubChem CID172713432
Molecular FormulaC46H58Br2F2N2S2
Molecular Weight900.92 g/mol
Exact Mass898.24
IUPAC Name2,7-bis(5-bromo-3-hexylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole
SMILESCCCCCCc1cc(Br)sc1-c1cc2c(cc1F)c1c(c3cc(F)c(-c4sc(Br)cc4CCCCCC)cc3n1CCCCCC)n2CCCCCC
InChIInChI=1S/C46H58Br2F2N2S2/c1-5-9-13-17-21-31-25-41(47)53-45(31)33-29-39-35(27-37(33)49)43-44(51(39)23-19-15-11-7-3)36-28-38(50)34(30-40(36)52(43)24-20-16-12-8-4)46-32(26-42(48)54-46)22-18-14-10-6-2/h25-30H,5-24H2,1-4H3
InChIKeyFNWAXELRGRUFOF-UHFFFAOYSA-N
XLogP17.42
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.92
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4H4Tididf
CID 139049060
7-[5-(9-Hexyl-4,7-dimethyl-3,4-dihydrocarbazol-2-yl)thiophen-2-yl]-4-[5-methyl-3,4-bis(trifluoromethyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 123515100
5,10-Bis(2-ethylhexyl)-3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
CID 153408881
3,8-Difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]indolo[3,2-b]indole
CID 153408883
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
3,8-Difluoro-5,10-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
CID 153408886
3,8-Difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis[2-(2-methoxyethoxy)ethyl]indolo[3,2-b]indole
CID 153408888
3,8-Difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-dioctylindolo[3,2-b]indole
CID 153408891
3,8-Difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole
CID 153408892
3,8-Difluoro-5,10-dihexyl-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole
CID 163404645
2,7-Bis(4-butyl-5-thiophen-2-ylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole
CID 163404647
5,10-Dibutyl-3,8-difluoro-2,7-bis(4-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole
CID 163404648

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(5-bromo-3-hexylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole?
The IUPAC name of 2,7-bis(5-bromo-3-hexylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole (CID 172713432) is 2,7-bis(5-bromo-3-hexylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole.
What is the SMILES notation for 2,7-bis(5-bromo-3-hexylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole?
The canonical SMILES for 2,7-bis(5-bromo-3-hexylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole is CCCCCCc1cc(Br)sc1-c1cc2c(cc1F)c1c(c3cc(F)c(-c4sc(Br)cc4CCCCCC)cc3n1CCCCCC)n2CCCCCC.
What is the InChIKey of 2,7-bis(5-bromo-3-hexylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole?
The InChIKey is FNWAXELRGRUFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58Br2F2N2S2/c1-5-9-13-17-21-31-25-41(47)53-45(31)33-29-39-35(27-37(33)49)43-44(51(39)23-19-15-11-7-3)36-28-38(50)34(30-40(36)52(43)24-20-16-12-8-4)46-32(26-42(48)54-46)22-18-14-10-6-2/h25-30H,5-24H2,1-4H3.
What are the key properties of 2,7-bis(5-bromo-3-hexylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole?
2,7-bis(5-bromo-3-hexylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole has a molecular weight of 900.92 g/mol, XLogP of 17.42, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(5-bromo-3-hexylthiophen-2-yl)-3,8-difluoro-5,10-dihexylindolo[3,2-b]indole is sourced from PubChem (CID 172713432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).