6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol

C20H27N3O — CID 148909285

IUPAC6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC(n2nc3ccccc3n2)C(O)C(C(C)(C)C)=C1
InChIInChI=1S/C20H27N3O/c1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23/h7-12,17-18,24H,1-6H3
InChIKeyPIHQEDSRZMDADQ-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.29
Rot. Bonds1

About 6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol

6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol (PubChem CID 148909285) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol
PubChem CID148909285
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC(n2nc3ccccc3n2)C(O)C(C(C)(C)C)=C1
InChIInChI=1S/C20H27N3O/c1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23/h7-12,17-18,24H,1-6H3
InChIKeyPIHQEDSRZMDADQ-UHFFFAOYSA-N
XLogP4.29
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol (CID 148909285) is 6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol is CC(C)(C)C1=CC(n2nc3ccccc3n2)C(O)C(C(C)(C)C)=C1.
What is the InChIKey of 6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol?
The InChIKey is PIHQEDSRZMDADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23/h7-12,17-18,24H,1-6H3.
What are the key properties of 6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol?
6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol has a molecular weight of 325.46 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-2-yl)-2,4-ditert-butylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 148909285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).