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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Related Compounds

2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole
CID 40530281
(3R)-3-(benzimidazol-1-yl)-4-phenylbutanoic acid
CID 58653664
2-imidazo[4,5-b]pyridin-3-yl-3-phenylpropanoic acid
CID 82514410
(3R,4R)-1,6-diphenyl-2,5-dipyrrolidin-1-ylhexane-3,4-diol
CID 142207135
(2R)-1-phenyl-3-(1,2,4-triazol-4-yl)propan-2-ol
CID 95147348
(1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium
CID 100992087
1-[1-(benzenesulfinyl)-2-phenylethyl]benzimidazole
CID 3696753
1-(2-phenyl-1-phenylsulfanylethyl)benzimidazole
CID 3712903
3-(1-phenylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933338
1-(1,2-diphenylethyl)benzotriazole
CID 3713183
2-(benzotriazol-2-yl)-4-methyl-6-(1-phenylpropan-2-yl)phenol
CID 135235557
1-[1-(benzenesulfonyl)-2-phenylethyl]benzimidazole
CID 4311819

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).