2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

C₄₂H₃₄N₄S — CID 126614553

About 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 126614553) has the molecular formula C₄₂H₃₄N₄S and a molecular weight of 626.83 g/mol. Its IUPAC name is 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

• Compound Name: 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
• PubChem CID: 126614553
• Molecular Formula: C₄₂H₃₄N₄S
• Molecular Weight: 626.83 g/mol
• Exact Mass: 626.25
• IUPAC Name: 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
• SMILES: c1ccc(-c2cccc(C3NC(c4ccccc4)NC(c4ccc5c(ccc6ccc7c(c65)NC(c5ccccc5)S7)c4)N3)c2)cc1
• InChI: InChI=1S/C42H34N4S/c1-4-11-27(12-5-1)31-17-10-18-33(25-31)40-44-39(29-13-6-2-7-14-29)45-41(46-40)34-21-23-35-32(26-34)20-19-28-22-24-36-38(37(28)35)43-42(47-36)30-15-8-3-9-16-30/h1-26,39-46H
• InChIKey: ZBRQLXSEVSWUNS-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 48.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.83
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The IUPAC name of 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (CID 126614553) is 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

What is the SMILES notation for 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The canonical SMILES for 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is c1ccc(-c2cccc(C3NC(c4ccccc4)NC(c4ccc5c(ccc6ccc7c(c65)NC(c5ccccc5)S7)c4)N3)c2)cc1.

What is the InChIKey of 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

The InChIKey is ZBRQLXSEVSWUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4S/c1-4-11-27(12-5-1)31-17-10-18-33(25-31)40-44-39(29-13-6-2-7-14-29)45-41(46-40)34-21-23-35-32(26-34)20-19-28-22-24-36-38(37(28)35)43-42(47-36)30-15-8-3-9-16-30/h1-26,39-46H.

What are the key properties of 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?

2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 626.83 g/mol, XLogP of 10.06, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 126614553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126614553 — identifiers, structure, computed properties (public domain)

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