2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine

C23H19N3 — CID 66893310

IUPAC2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine
SMILESCc1cc(C)c(C#Cc2cnc3c(N)nc4ccccc4c3c2)c(C)c1
InChIInChI=1S/C23H19N3/c1-14-10-15(2)18(16(3)11-14)9-8-17-12-20-19-6-4-5-7-21(19)26-23(24)22(20)25-13-17/h4-7,10-13H,1-3H3,(H2,24,26)
InChIKeyBBUINYBSWWCRRD-UHFFFAOYSA-N
MW337.43 g/mol
LogP4.69
Rot. Bonds

About 2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine

2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine (PubChem CID 66893310) has the molecular formula C23H19N3 and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine.

Molecular Properties

Compound Name2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine
PubChem CID66893310
Molecular FormulaC23H19N3
Molecular Weight337.43 g/mol
Exact Mass337.16
IUPAC Name2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine
SMILESCc1cc(C)c(C#Cc2cnc3c(N)nc4ccccc4c3c2)c(C)c1
InChIInChI=1S/C23H19N3/c1-14-10-15(2)18(16(3)11-14)9-8-17-12-20-19-6-4-5-7-21(19)26-23(24)22(20)25-13-17/h4-7,10-13H,1-3H3,(H2,24,26)
InChIKeyBBUINYBSWWCRRD-UHFFFAOYSA-N
XLogP4.69
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine?
The IUPAC name of 2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine (CID 66893310) is 2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine.
What is the SMILES notation for 2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine?
The canonical SMILES for 2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine is Cc1cc(C)c(C#Cc2cnc3c(N)nc4ccccc4c3c2)c(C)c1.
What is the InChIKey of 2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine?
The InChIKey is BBUINYBSWWCRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3/c1-14-10-15(2)18(16(3)11-14)9-8-17-12-20-19-6-4-5-7-21(19)26-23(24)22(20)25-13-17/h4-7,10-13H,1-3H3,(H2,24,26).
What are the key properties of 2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine?
2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine has a molecular weight of 337.43 g/mol, XLogP of 4.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine is sourced from PubChem (CID 66893310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).