2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine

C23H22ClN3O — CID 164768282

IUPAC2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine
SMILESCCCCCCOc1nc(Cl)nc(-c2cc3ccccc3c3ccccc23)n1
InChIInChI=1S/C23H22ClN3O/c1-2-3-4-9-14-28-23-26-21(25-22(24)27-23)20-15-16-10-5-6-11-17(16)18-12-7-8-13-19(18)20/h5-8,10-13,15H,2-4,9,14H2,1H3
InChIKeyFZRABCOVCLHMOF-UHFFFAOYSA-N
MW391.90 g/mol
LogP6.46
Rot. Bonds7

About 2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine

2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 164768282) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine
PubChem CID164768282
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC Name2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine
SMILESCCCCCCOc1nc(Cl)nc(-c2cc3ccccc3c3ccccc23)n1
InChIInChI=1S/C23H22ClN3O/c1-2-3-4-9-14-28-23-26-21(25-22(24)27-23)20-15-16-10-5-6-11-17(16)18-12-7-8-13-19(18)20/h5-8,10-13,15H,2-4,9,14H2,1H3
InChIKeyFZRABCOVCLHMOF-UHFFFAOYSA-N
XLogP6.46
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol
CID 164768607
2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol
CID 164768489
2-chloro-4,6-dioctadecoxy-1,3,5-triazine
CID 14236381
2-(4-anthracen-2-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-anthracen-9-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-hexoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol
CID 165028319
2-chloro-4-ethoxy-6-hexoxy-1,3,5-triazine
CID 62857023
2-chloro-4-heptoxy-6-methoxy-1,3,5-triazine
CID 62857809
4-chloro-6-hexoxy-1,3,5-triazin-2-amine
CID 80861147
2-chloro-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 123546565
2-(1-benzofuran-2-yl)-4-chloro-6-propoxy-1,3,5-triazine
CID 114734080
4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine
CID 80861536
2-chloro-4-octoxy-6-propan-2-yloxy-1,3,5-triazine
CID 63505127
2-(4-ethoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol
CID 164768748

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine (CID 164768282) is 2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine is CCCCCCOc1nc(Cl)nc(-c2cc3ccccc3c3ccccc23)n1.
What is the InChIKey of 2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine?
The InChIKey is FZRABCOVCLHMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O/c1-2-3-4-9-14-28-23-26-21(25-22(24)27-23)20-15-16-10-5-6-11-17(16)18-12-7-8-13-19(18)20/h5-8,10-13,15H,2-4,9,14H2,1H3.
What are the key properties of 2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine?
2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 391.90 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 164768282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).