2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole

C46H40Br2N2S2 — CID 132505063

IUPAC2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole
SMILESCC(C)(C)c1ccc(-n2c(-c3c(Br)cccc3-c3cccs3)cc3c2cc(-c2c(Br)cccc2-c2cccs2)n3-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C46H40Br2N2S2/c1-45(2,3)29-17-21-31(22-18-29)49-37-27-40(44-34(12-8-14-36(44)48)42-16-10-26-52-42)50(32-23-19-30(20-24-32)46(4,5)6)38(37)28-39(49)43-33(11-7-13-35(43)47)41-15-9-25-51-41/h7-28H,1-6H3
InChIKeyLMDDZVIKEWNLMG-UHFFFAOYSA-N
MW844.78 g/mol
LogP15.33
Rot. Bonds6

About 2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole

2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole (PubChem CID 132505063) has the molecular formula C46H40Br2N2S2 and a molecular weight of 844.78 g/mol. Its IUPAC name is 2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole
PubChem CID132505063
Molecular FormulaC46H40Br2N2S2
Molecular Weight844.78 g/mol
Exact Mass842.10
IUPAC Name2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole
SMILESCC(C)(C)c1ccc(-n2c(-c3c(Br)cccc3-c3cccs3)cc3c2cc(-c2c(Br)cccc2-c2cccs2)n3-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C46H40Br2N2S2/c1-45(2,3)29-17-21-31(22-18-29)49-37-27-40(44-34(12-8-14-36(44)48)42-16-10-26-52-42)50(32-23-19-30(20-24-32)46(4,5)6)38(37)28-39(49)43-33(11-7-13-35(43)47)41-15-9-25-51-41/h7-28H,1-6H3
InChIKeyLMDDZVIKEWNLMG-UHFFFAOYSA-N
XLogP15.33
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.78
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole
CID 132546601
2-[3-(4-tert-butylphenyl)phenyl]thiophene
CID 174720161
3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene
CID 89484063
1-bromo-2,3-bis(4-tert-butylphenyl)benzene
CID 141112588
2,4-ditert-butyl-6-thiophen-2-ylphenol
CID 89393414
1-(4-tert-butylphenyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline
CID 139256208
2-(2-tert-butyl-5-methylphenyl)thiophene
CID 70251318
9-(4-bromophenyl)-3,6-ditert-butylcarbazole
CID 139082644
2-(3,5-ditert-butyl-2-methoxyphenyl)thiophene
CID 118119685
6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 102499868
1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione
CID 110582828
2-(2,6-ditert-butylnaphthalen-1-yl)thiophene
CID 169050425

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole?
The IUPAC name of 2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole (CID 132505063) is 2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole.
What is the SMILES notation for 2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole?
The canonical SMILES for 2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole is CC(C)(C)c1ccc(-n2c(-c3c(Br)cccc3-c3cccs3)cc3c2cc(-c2c(Br)cccc2-c2cccs2)n3-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole?
The InChIKey is LMDDZVIKEWNLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40Br2N2S2/c1-45(2,3)29-17-21-31(22-18-29)49-37-27-40(44-34(12-8-14-36(44)48)42-16-10-26-52-42)50(32-23-19-30(20-24-32)46(4,5)6)38(37)28-39(49)43-33(11-7-13-35(43)47)41-15-9-25-51-41/h7-28H,1-6H3.
What are the key properties of 2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole?
2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole has a molecular weight of 844.78 g/mol, XLogP of 15.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-bromo-6-thiophen-2-ylphenyl)-1,4-bis(4-tert-butylphenyl)pyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 132505063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).