2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one

C36H28N6O2 — CID 156863135

IUPAC2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one
SMILESCNc1ccccc1C(=O)n1c2ccccc2c(=O)n1-c1cccc(-c2nc(C3=CCCC=C3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C36H28N6O2/c1-37-30-21-10-8-19-28(30)35(43)42-31-22-11-9-20-29(31)36(44)41(42)27-18-12-17-26(23-27)34-39-32(24-13-4-2-5-14-24)38-33(40-34)25-15-6-3-7-16-25/h2,4-6,8-23,37H,3,7H2,1H3
InChIKeyTZHCNOYAXXSTIC-UHFFFAOYSA-N
MW576.66 g/mol
LogP6.77
Rot. Bonds6

About 2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one

2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one (PubChem CID 156863135) has the molecular formula C36H28N6O2 and a molecular weight of 576.66 g/mol. Its IUPAC name is 2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one.

Molecular Properties

Compound Name2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one
PubChem CID156863135
Molecular FormulaC36H28N6O2
Molecular Weight576.66 g/mol
Exact Mass576.23
IUPAC Name2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one
SMILESCNc1ccccc1C(=O)n1c2ccccc2c(=O)n1-c1cccc(-c2nc(C3=CCCC=C3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C36H28N6O2/c1-37-30-21-10-8-19-28(30)35(43)42-31-22-11-9-20-29(31)36(44)41(42)27-18-12-17-26(23-27)34-39-32(24-13-4-2-5-14-24)38-33(40-34)25-15-6-3-7-16-25/h2,4-6,8-23,37H,3,7H2,1H3
InChIKeyTZHCNOYAXXSTIC-UHFFFAOYSA-N
XLogP6.77
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one?
The IUPAC name of 2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one (CID 156863135) is 2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one.
What is the SMILES notation for 2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one?
The canonical SMILES for 2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one is CNc1ccccc1C(=O)n1c2ccccc2c(=O)n1-c1cccc(-c2nc(C3=CCCC=C3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one?
The InChIKey is TZHCNOYAXXSTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N6O2/c1-37-30-21-10-8-19-28(30)35(43)42-31-22-11-9-20-29(31)36(44)41(42)27-18-12-17-26(23-27)34-39-32(24-13-4-2-5-14-24)38-33(40-34)25-15-6-3-7-16-25/h2,4-6,8-23,37H,3,7H2,1H3.
What are the key properties of 2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one?
2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one has a molecular weight of 576.66 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-[2-(methylamino)benzoyl]indazol-3-one is sourced from PubChem (CID 156863135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).