2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole

C28H24N6 — CID 3718104

IUPAC2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole
SMILESc1ccc(CC(C(Cc2ccccc2)n2nc3ccccc3n2)n2nc3ccccc3n2)cc1
InChIInChI=1S/C28H24N6/c1-3-11-21(12-4-1)19-27(33-29-23-15-7-8-16-24(23)30-33)28(20-22-13-5-2-6-14-22)34-31-25-17-9-10-18-26(25)32-34/h1-18,27-28H,19-20H2
InChIKeyDUQTZWGIFJVLEL-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.44
Rot. Bonds7

About 2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole

2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole (PubChem CID 3718104) has the molecular formula C28H24N6 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole.

Molecular Properties

Compound Name2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole
PubChem CID3718104
Molecular FormulaC28H24N6
Molecular Weight444.54 g/mol
Exact Mass444.21
IUPAC Name2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole
SMILESc1ccc(CC(C(Cc2ccccc2)n2nc3ccccc3n2)n2nc3ccccc3n2)cc1
InChIInChI=1S/C28H24N6/c1-3-11-21(12-4-1)19-27(33-29-23-15-7-8-16-24(23)30-33)28(20-22-13-5-2-6-14-22)34-31-25-17-9-10-18-26(25)32-34/h1-18,27-28H,19-20H2
InChIKeyDUQTZWGIFJVLEL-UHFFFAOYSA-N
XLogP5.44
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole?
The IUPAC name of 2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole (CID 3718104) is 2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole.
What is the SMILES notation for 2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole?
The canonical SMILES for 2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole is c1ccc(CC(C(Cc2ccccc2)n2nc3ccccc3n2)n2nc3ccccc3n2)cc1.
What is the InChIKey of 2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole?
The InChIKey is DUQTZWGIFJVLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6/c1-3-11-21(12-4-1)19-27(33-29-23-15-7-8-16-24(23)30-33)28(20-22-13-5-2-6-14-22)34-31-25-17-9-10-18-26(25)32-34/h1-18,27-28H,19-20H2.
What are the key properties of 2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole?
2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole has a molecular weight of 444.54 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-2-yl)-1,4-diphenylbutan-2-yl]benzotriazole is sourced from PubChem (CID 3718104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).