4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole

C18H15Br2N3S2 — CID 123451696

IUPAC4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole
SMILESCC(C)Cn1nc2c(-c3ccc(Br)s3)ccc(-c3ccc(Br)s3)c2n1
InChIInChI=1S/C18H15Br2N3S2/c1-10(2)9-23-21-17-11(13-5-7-15(19)24-13)3-4-12(18(17)22-23)14-6-8-16(20)25-14/h3-8,10H,9H2,1-2H3
InChIKeyDPBHWJATJXPKDO-UHFFFAOYSA-N
MW497.28 g/mol
LogP7.07
Rot. Bonds4

About 4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole

4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole (PubChem CID 123451696) has the molecular formula C18H15Br2N3S2 and a molecular weight of 497.28 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole.

Molecular Properties

Compound Name4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole
PubChem CID123451696
Molecular FormulaC18H15Br2N3S2
Molecular Weight497.28 g/mol
Exact Mass494.91
IUPAC Name4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole
SMILESCC(C)Cn1nc2c(-c3ccc(Br)s3)ccc(-c3ccc(Br)s3)c2n1
InChIInChI=1S/C18H15Br2N3S2/c1-10(2)9-23-21-17-11(13-5-7-15(19)24-13)3-4-12(18(17)22-23)14-6-8-16(20)25-14/h3-8,10H,9H2,1-2H3
InChIKeyDPBHWJATJXPKDO-UHFFFAOYSA-N
XLogP7.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.28
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole?
The IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole (CID 123451696) is 4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole.
What is the SMILES notation for 4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole?
The canonical SMILES for 4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole is CC(C)Cn1nc2c(-c3ccc(Br)s3)ccc(-c3ccc(Br)s3)c2n1.
What is the InChIKey of 4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole?
The InChIKey is DPBHWJATJXPKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2N3S2/c1-10(2)9-23-21-17-11(13-5-7-15(19)24-13)3-4-12(18(17)22-23)14-6-8-16(20)25-14/h3-8,10H,9H2,1-2H3.
What are the key properties of 4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole?
4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole has a molecular weight of 497.28 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole is sourced from PubChem (CID 123451696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).