2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene

C19H19Br3S3 — CID 86053610

IUPAC2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene
SMILESCCCCCCC(c1ccc(Br)s1)(c1ccc(Br)s1)c1ccc(Br)s1
InChIInChI=1S/C19H19Br3S3/c1-2-3-4-5-12-19(13-6-9-16(20)23-13,14-7-10-17(21)24-14)15-8-11-18(22)25-15/h6-11H,2-5,12H2,1H3
InChIKeyRTAJATQQWCSQEQ-UHFFFAOYSA-N
MW583.27 g/mol
LogP9.46
Rot. Bonds8

About 2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene

2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene (PubChem CID 86053610) has the molecular formula C19H19Br3S3 and a molecular weight of 583.27 g/mol. Its IUPAC name is 2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene.

Molecular Properties

Compound Name2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene
PubChem CID86053610
Molecular FormulaC19H19Br3S3
Molecular Weight583.27 g/mol
Exact Mass579.82
IUPAC Name2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene
SMILESCCCCCCC(c1ccc(Br)s1)(c1ccc(Br)s1)c1ccc(Br)s1
InChIInChI=1S/C19H19Br3S3/c1-2-3-4-5-12-19(13-6-9-16(20)23-13,14-7-10-17(21)24-14)15-8-11-18(22)25-15/h6-11H,2-5,12H2,1H3
InChIKeyRTAJATQQWCSQEQ-UHFFFAOYSA-N
XLogP9.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.27
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(1-bromoheptyl)thiophene
CID 114753618
2-bromo-5-(1,1-difluoropropyl)thiophene
CID 116841242
2-(5-bromothiophen-2-yl)butan-2-amine
CID 82475741
(2S)-2-(5-bromothiophen-2-yl)butan-2-amine
CID 96660698
2-bromo-5-dodecoxythiophene
CID 151403280
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
2-bromo-5-(octoxymethyl)thiophene
CID 63457717
1-(5-bromothiophen-2-yl)octan-1-one
CID 63492200
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
2-bromo-5-(1,1-difluoroethyl)thiophene
CID 116841527
5,7-bis(5-bromothiophen-2-yl)-2,3-dihexylthieno[3,4-b]pyrazine
CID 102456583
1,1,1-tribromononadecane
CID 118275809

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene?
The IUPAC name of 2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene (CID 86053610) is 2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene.
What is the SMILES notation for 2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene?
The canonical SMILES for 2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene is CCCCCCC(c1ccc(Br)s1)(c1ccc(Br)s1)c1ccc(Br)s1.
What is the InChIKey of 2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene?
The InChIKey is RTAJATQQWCSQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br3S3/c1-2-3-4-5-12-19(13-6-9-16(20)23-13,14-7-10-17(21)24-14)15-8-11-18(22)25-15/h6-11H,2-5,12H2,1H3.
What are the key properties of 2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene?
2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene has a molecular weight of 583.27 g/mol, XLogP of 9.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene is sourced from PubChem (CID 86053610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).