4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole

C27H32N6O — CID 118289804

IUPAC4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole
SMILESCCCCC1(C)C(C)=C(C)C(C)=C(C)C1(Oc1cccc2n[nH]nc12)c1cccc2n[nH]nc12
InChIInChI=1S/C27H32N6O/c1-7-8-15-26(6)18(4)16(2)17(3)19(5)27(26,20-11-9-12-21-24(20)30-32-28-21)34-23-14-10-13-22-25(23)31-33-29-22/h9-14H,7-8,15H2,1-6H3,(H,28,30,32)(H,29,31,33)
InChIKeyUQCKYMOOKDXACZ-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.39
Rot. Bonds6

About 4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole

4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole (PubChem CID 118289804) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole.

Molecular Properties

Compound Name4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole
PubChem CID118289804
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole
SMILESCCCCC1(C)C(C)=C(C)C(C)=C(C)C1(Oc1cccc2n[nH]nc12)c1cccc2n[nH]nc12
InChIInChI=1S/C27H32N6O/c1-7-8-15-26(6)18(4)16(2)17(3)19(5)27(26,20-11-9-12-21-24(20)30-32-28-21)34-23-14-10-13-22-25(23)31-33-29-22/h9-14H,7-8,15H2,1-6H3,(H,28,30,32)(H,29,31,33)
InChIKeyUQCKYMOOKDXACZ-UHFFFAOYSA-N
XLogP6.39
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole?
The IUPAC name of 4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole (CID 118289804) is 4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole.
What is the SMILES notation for 4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole?
The canonical SMILES for 4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole is CCCCC1(C)C(C)=C(C)C(C)=C(C)C1(Oc1cccc2n[nH]nc12)c1cccc2n[nH]nc12.
What is the InChIKey of 4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole?
The InChIKey is UQCKYMOOKDXACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-7-8-15-26(6)18(4)16(2)17(3)19(5)27(26,20-11-9-12-21-24(20)30-32-28-21)34-23-14-10-13-22-25(23)31-33-29-22/h9-14H,7-8,15H2,1-6H3,(H,28,30,32)(H,29,31,33).
What are the key properties of 4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole?
4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole has a molecular weight of 456.59 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2H-benzotriazol-4-yl)-6-butyl-2,3,4,5,6-pentamethylcyclohexa-2,4-dien-1-yl]oxy-2H-benzotriazole is sourced from PubChem (CID 118289804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).