5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine

C38H49N3O3 — CID 66677403

IUPAC5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine
SMILESCCCCCCOc1c(CC)cccc1C(Oc1cnnnc1-c1ccccc1)c1cccc(CC)c1OCCCCCC
InChIInChI=1S/C38H49N3O3/c1-5-9-11-16-26-42-36-29(7-3)22-18-24-32(36)38(44-34-28-39-41-40-35(34)31-20-14-13-15-21-31)33-25-19-23-30(8-4)37(33)43-27-17-12-10-6-2/h13-15,18-25,28,38H,5-12,16-17,26-27H2,1-4H3
InChIKeyORQSIWYKIHZIDO-UHFFFAOYSA-N
MW595.83 g/mol
LogP9.75
Rot. Bonds19

About 5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine

5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine (PubChem CID 66677403) has the molecular formula C38H49N3O3 and a molecular weight of 595.83 g/mol. Its IUPAC name is 5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine.

Molecular Properties

Compound Name5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine
PubChem CID66677403
Molecular FormulaC38H49N3O3
Molecular Weight595.83 g/mol
Exact Mass595.38
IUPAC Name5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine
SMILESCCCCCCOc1c(CC)cccc1C(Oc1cnnnc1-c1ccccc1)c1cccc(CC)c1OCCCCCC
InChIInChI=1S/C38H49N3O3/c1-5-9-11-16-26-42-36-29(7-3)22-18-24-32(36)38(44-34-28-39-41-40-35(34)31-20-14-13-15-21-31)33-25-19-23-30(8-4)37(33)43-27-17-12-10-6-2/h13-15,18-25,28,38H,5-12,16-17,26-27H2,1-4H3
InChIKeyORQSIWYKIHZIDO-UHFFFAOYSA-N
XLogP9.75
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.83
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine?
The IUPAC name of 5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine (CID 66677403) is 5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine.
What is the SMILES notation for 5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine?
The canonical SMILES for 5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine is CCCCCCOc1c(CC)cccc1C(Oc1cnnnc1-c1ccccc1)c1cccc(CC)c1OCCCCCC.
What is the InChIKey of 5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine?
The InChIKey is ORQSIWYKIHZIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O3/c1-5-9-11-16-26-42-36-29(7-3)22-18-24-32(36)38(44-34-28-39-41-40-35(34)31-20-14-13-15-21-31)33-25-19-23-30(8-4)37(33)43-27-17-12-10-6-2/h13-15,18-25,28,38H,5-12,16-17,26-27H2,1-4H3.
What are the key properties of 5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine?
5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine has a molecular weight of 595.83 g/mol, XLogP of 9.75, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(3-ethyl-2-hexoxyphenyl)methoxy]-4-phenyltriazine is sourced from PubChem (CID 66677403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).