4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine

C32H45N3O3 — CID 150639751

IUPAC4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine
SMILESCCCCCCCCOc1cccc(-c2nnnc(-c3ccccc3)c2OC)c1OCCCCCCCC
InChIInChI=1S/C32H45N3O3/c1-4-6-8-10-12-17-24-37-28-23-19-22-27(31(28)38-25-18-13-11-9-7-5-2)30-32(36-3)29(33-35-34-30)26-20-15-14-16-21-26/h14-16,19-23H,4-13,17-18,24-25H2,1-3H3
InChIKeyIZQNZOWBRZAKRO-UHFFFAOYSA-N
MW519.73 g/mol
LogP8.69
Rot. Bonds19

About 4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine

4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine (PubChem CID 150639751) has the molecular formula C32H45N3O3 and a molecular weight of 519.73 g/mol. Its IUPAC name is 4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine.

Molecular Properties

Compound Name4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine
PubChem CID150639751
Molecular FormulaC32H45N3O3
Molecular Weight519.73 g/mol
Exact Mass519.35
IUPAC Name4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine
SMILESCCCCCCCCOc1cccc(-c2nnnc(-c3ccccc3)c2OC)c1OCCCCCCCC
InChIInChI=1S/C32H45N3O3/c1-4-6-8-10-12-17-24-37-28-23-19-22-27(31(28)38-25-18-13-11-9-7-5-2)30-32(36-3)29(33-35-34-30)26-20-15-14-16-21-26/h14-16,19-23H,4-13,17-18,24-25H2,1-3H3
InChIKeyIZQNZOWBRZAKRO-UHFFFAOYSA-N
XLogP8.69
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-5-hexoxy-6-phenyltriazine
CID 67125281
1-octadecoxy-2-phenylbenzene
CID 70983974
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
3-ethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine
CID 66601021
1-heptoxy-2,3-diphenylbenzene
CID 91223664
2-dodecoxy-1-methoxy-3-propoxybenzene
CID 142743634
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
2,3-dipentoxyphenol
CID 57426098
2-decoxy-6-phenylbenzoyl chloride
CID 54019687
2-decoxy-6-phenylbenzonitrile
CID 70475656
1-ethoxy-3-hexoxy-2-phenylbenzene
CID 141138385

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine?
The IUPAC name of 4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine (CID 150639751) is 4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine.
What is the SMILES notation for 4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine?
The canonical SMILES for 4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine is CCCCCCCCOc1cccc(-c2nnnc(-c3ccccc3)c2OC)c1OCCCCCCCC.
What is the InChIKey of 4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine?
The InChIKey is IZQNZOWBRZAKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O3/c1-4-6-8-10-12-17-24-37-28-23-19-22-27(31(28)38-25-18-13-11-9-7-5-2)30-32(36-3)29(33-35-34-30)26-20-15-14-16-21-26/h14-16,19-23H,4-13,17-18,24-25H2,1-3H3.
What are the key properties of 4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine?
4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine has a molecular weight of 519.73 g/mol, XLogP of 8.69, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine is sourced from PubChem (CID 150639751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).