4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C23H29BrF6N6O2 — CID 136695903

IUPAC4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESCCCCCN(CCCCC)c1nc(N/N=C\c2cc(Br)ccc2O)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C23H29BrF6N6O2/c1-3-5-7-11-36(12-8-6-4-2)20-32-19(35-31-14-15-13-16(24)9-10-17(15)37)33-21(34-20)38-18(22(25,26)27)23(28,29)30/h9-10,13-14,18,37H,3-8,11-12H2,1-2H3,(H,32,33,34,35)/b31-14-
InChIKeyWUZMWORUHHVOCM-AQLQTECXSA-N
MW615.42 g/mol
LogP6.84
Rot. Bonds14

About 4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 136695903) has the molecular formula C23H29BrF6N6O2 and a molecular weight of 615.42 g/mol. Its IUPAC name is 4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID136695903
Molecular FormulaC23H29BrF6N6O2
Molecular Weight615.42 g/mol
Exact Mass614.14
IUPAC Name4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESCCCCCN(CCCCC)c1nc(N/N=C\c2cc(Br)ccc2O)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C23H29BrF6N6O2/c1-3-5-7-11-36(12-8-6-4-2)20-32-19(35-31-14-15-13-16(24)9-10-17(15)37)33-21(34-20)38-18(22(25,26)27)23(28,29)30/h9-10,13-14,18,37H,3-8,11-12H2,1-2H3,(H,32,33,34,35)/b31-14-
InChIKeyWUZMWORUHHVOCM-AQLQTECXSA-N
XLogP6.84
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.42
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 136695903) is 4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is CCCCCN(CCCCC)c1nc(N/N=C\c2cc(Br)ccc2O)nc(OC(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is WUZMWORUHHVOCM-AQLQTECXSA-N. The full InChI is InChI=1S/C23H29BrF6N6O2/c1-3-5-7-11-36(12-8-6-4-2)20-32-19(35-31-14-15-13-16(24)9-10-17(15)37)33-21(34-20)38-18(22(25,26)27)23(28,29)30/h9-10,13-14,18,37H,3-8,11-12H2,1-2H3,(H,32,33,34,35)/b31-14-.
What are the key properties of 4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 615.42 g/mol, XLogP of 6.84, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(Z)-[[4-(dipentylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 136695903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).