4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole

C33H41Br2F3N2O2S2 — CID 142727103

IUPAC4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc(Br)s2)c2c(c1-c1ccc(Br)s1)=NC(C)(C(F)(F)F)N=2
InChIInChI=1S/C33H41Br2F3N2O2S2/c1-4-6-8-10-12-14-20-41-30-26(22-16-18-24(34)43-22)28-29(40-32(3,39-28)33(36,37)38)27(23-17-19-25(35)44-23)31(30)42-21-15-13-11-9-7-5-2/h16-19H,4-15,20-21H2,1-3H3
InChIKeySFYUCJJWXFHQHV-UHFFFAOYSA-N
MW778.64 g/mol
LogP11.68
Rot. Bonds18

About 4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole

4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole (PubChem CID 142727103) has the molecular formula C33H41Br2F3N2O2S2 and a molecular weight of 778.64 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole
PubChem CID142727103
Molecular FormulaC33H41Br2F3N2O2S2
Molecular Weight778.64 g/mol
Exact Mass776.09
IUPAC Name4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc(Br)s2)c2c(c1-c1ccc(Br)s1)=NC(C)(C(F)(F)F)N=2
InChIInChI=1S/C33H41Br2F3N2O2S2/c1-4-6-8-10-12-14-20-41-30-26(22-16-18-24(34)43-22)28-29(40-32(3,39-28)33(36,37)38)27(23-17-19-25(35)44-23)31(30)42-21-15-13-11-9-7-5-2/h16-19H,4-15,20-21H2,1-3H3
InChIKeySFYUCJJWXFHQHV-UHFFFAOYSA-N
XLogP11.68
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.64
LogP ≤ 511.68
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-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489
2-bromo-5-dodecoxythiophene
CID 151403280
7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 118028927
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733
4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole
CID 102585362
[3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol
CID 102048537
4,9-bis(5-bromothiophen-2-yl)-6,7-bis(3,4-didodecoxyphenyl)-2-dodecyltriazolo[4,5-g]quinoxaline
CID 132582937
2-bromo-5-(octoxymethyl)thiophene
CID 63457717
1,3-dibromo-2-hexoxybenzene
CID 101293505
2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene
CID 86053610
5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 122221662
5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole
CID 102054987

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole?
The IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole (CID 142727103) is 4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for 4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole is CCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc(Br)s2)c2c(c1-c1ccc(Br)s1)=NC(C)(C(F)(F)F)N=2.
What is the InChIKey of 4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole?
The InChIKey is SFYUCJJWXFHQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Br2F3N2O2S2/c1-4-6-8-10-12-14-20-41-30-26(22-16-18-24(34)43-22)28-29(40-32(3,39-28)33(36,37)38)27(23-17-19-25(35)44-23)31(30)42-21-15-13-11-9-7-5-2/h16-19H,4-15,20-21H2,1-3H3.
What are the key properties of 4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole?
4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole has a molecular weight of 778.64 g/mol, XLogP of 11.68, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-bromothiophen-2-yl)-2-methyl-5,6-dioctoxy-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 142727103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).