6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol

C23H20BrN7O2 — CID 3101860

IUPAC6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1c(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc(Br)c1O
InChIInChI=1S/C23H20BrN7O2/c1-33-20-15(12-13-18(24)19(20)32)14-25-31-23-29-21(26-16-8-4-2-5-9-16)28-22(30-23)27-17-10-6-3-7-11-17/h2-14,32H,1H3,(H3,26,27,28,29,30,31)
InChIKeyQWRKWUOADNKTBF-UHFFFAOYSA-N
MW506.36 g/mol
LogP5.28
Rot. Bonds8

About 6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol

6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol (PubChem CID 3101860) has the molecular formula C23H20BrN7O2 and a molecular weight of 506.36 g/mol. Its IUPAC name is 6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
PubChem CID3101860
Molecular FormulaC23H20BrN7O2
Molecular Weight506.36 g/mol
Exact Mass505.09
IUPAC Name6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1c(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc(Br)c1O
InChIInChI=1S/C23H20BrN7O2/c1-33-20-15(12-13-18(24)19(20)32)14-25-31-23-29-21(26-16-8-4-2-5-9-16)28-22(30-23)27-17-10-6-3-7-11-17/h2-14,32H,1H3,(H3,26,27,28,29,30,31)
InChIKeyQWRKWUOADNKTBF-UHFFFAOYSA-N
XLogP5.28
TPSA116.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.36
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dibromophenol
CID 135419784
2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135419565
2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 136680616
2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 135419786
2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 171979391
4-bromo-2-chloro-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 137084979
4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 136919744
2-N-[(Z)-[4-[(Z)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6288005
2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 136717072
2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol
CID 135411860
2-[(Z)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 136878215
4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135489944

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol?
The IUPAC name of 6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol (CID 3101860) is 6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol.
What is the SMILES notation for 6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol?
The canonical SMILES for 6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol is COc1c(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc(Br)c1O.
What is the InChIKey of 6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol?
The InChIKey is QWRKWUOADNKTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN7O2/c1-33-20-15(12-13-18(24)19(20)32)14-25-31-23-29-21(26-16-8-4-2-5-9-16)28-22(30-23)27-17-10-6-3-7-11-17/h2-14,32H,1H3,(H3,26,27,28,29,30,31).
What are the key properties of 6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol?
6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol has a molecular weight of 506.36 g/mol, XLogP of 5.28, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol is sourced from PubChem (CID 3101860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).