2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

C36H28N6O — CID 70829950

IUPAC2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESC1=CCCC(n2cccc2-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-c3cccn3C3=CCCC=C3)n2)=C1
InChIInChI=1S/C36H28N6O/c1-3-11-27(12-4-1)41-23-9-16-30(41)34-38-33(39-35(40-34)31-17-10-24-42(31)28-13-5-2-6-14-28)25-19-21-26(22-20-25)36-37-29-15-7-8-18-32(29)43-36/h1,3,5,7-11,13-24H,2,4,6,12H2
InChIKeyDZFOONKVNUHRIM-UHFFFAOYSA-N
MW560.66 g/mol
LogP8.67
Rot. Bonds6

About 2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 70829950) has the molecular formula C36H28N6O and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID70829950
Molecular FormulaC36H28N6O
Molecular Weight560.66 g/mol
Exact Mass560.23
IUPAC Name2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESC1=CCCC(n2cccc2-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-c3cccn3C3=CCCC=C3)n2)=C1
InChIInChI=1S/C36H28N6O/c1-3-11-27(12-4-1)41-23-9-16-30(41)34-38-33(39-35(40-34)31-17-10-24-42(31)28-13-5-2-6-14-28)25-19-21-26(22-20-25)36-37-29-15-7-8-18-32(29)43-36/h1,3,5,7-11,13-24H,2,4,6,12H2
InChIKeyDZFOONKVNUHRIM-UHFFFAOYSA-N
XLogP8.67
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 70829950) is 2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is C1=CCCC(n2cccc2-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-c3cccn3C3=CCCC=C3)n2)=C1.
What is the InChIKey of 2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is DZFOONKVNUHRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N6O/c1-3-11-27(12-4-1)41-23-9-16-30(41)34-38-33(39-35(40-34)31-17-10-24-42(31)28-13-5-2-6-14-28)25-19-21-26(22-20-25)36-37-29-15-7-8-18-32(29)43-36/h1,3,5,7-11,13-24H,2,4,6,12H2.
What are the key properties of 2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 560.66 g/mol, XLogP of 8.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-cyclohexa-1,3-dien-1-ylpyrrol-2-yl)-6-(1-cyclohexa-1,5-dien-1-ylpyrrol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70829950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).