3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine

C36H46N8 — CID 53252972

IUPAC3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine
SMILESCC(C)(C)c1cc(-c2cccc(-c3nnc4c(n3)C(C)(C)CCC4(C)C)n2)nc(-c2nnc3c(n2)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C36H46N8/c1-32(2,3)21-19-24(38-25(20-21)31-40-27-29(42-44-31)36(10,11)18-16-34(27,6)7)22-13-12-14-23(37-22)30-39-26-28(41-43-30)35(8,9)17-15-33(26,4)5/h12-14,19-20H,15-18H2,1-11H3
InChIKeyPHWQTYFPXVQFMY-UHFFFAOYSA-N
MW590.82 g/mol
LogP7.84
Rot. Bonds3

About 3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine

3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine (PubChem CID 53252972) has the molecular formula C36H46N8 and a molecular weight of 590.82 g/mol. Its IUPAC name is 3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine.

Molecular Properties

Compound Name3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine
PubChem CID53252972
Molecular FormulaC36H46N8
Molecular Weight590.82 g/mol
Exact Mass590.38
IUPAC Name3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine
SMILESCC(C)(C)c1cc(-c2cccc(-c3nnc4c(n3)C(C)(C)CCC4(C)C)n2)nc(-c2nnc3c(n2)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C36H46N8/c1-32(2,3)21-19-24(38-25(20-21)31-40-27-29(42-44-31)36(10,11)18-16-34(27,6)7)22-13-12-14-23(37-22)30-39-26-28(41-43-30)35(8,9)17-15-33(26,4)5/h12-14,19-20H,15-18H2,1-11H3
InChIKeyPHWQTYFPXVQFMY-UHFFFAOYSA-N
XLogP7.84
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.82
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine?
The IUPAC name of 3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine (CID 53252972) is 3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine.
What is the SMILES notation for 3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine?
The canonical SMILES for 3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine is CC(C)(C)c1cc(-c2cccc(-c3nnc4c(n3)C(C)(C)CCC4(C)C)n2)nc(-c2nnc3c(n2)C(C)(C)CCC3(C)C)c1.
What is the InChIKey of 3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine?
The InChIKey is PHWQTYFPXVQFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N8/c1-32(2,3)21-19-24(38-25(20-21)31-40-27-29(42-44-31)36(10,11)18-16-34(27,6)7)22-13-12-14-23(37-22)30-39-26-28(41-43-30)35(8,9)17-15-33(26,4)5/h12-14,19-20H,15-18H2,1-11H3.
What are the key properties of 3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine?
3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine has a molecular weight of 590.82 g/mol, XLogP of 7.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-tert-butyl-6-[6-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)-2-pyridinyl]-2-pyridinyl]-5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazine is sourced from PubChem (CID 53252972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).