3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride

C35H20Cl2N4O4 — CID 102079716

About 3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride

3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride (PubChem CID 102079716) has the molecular formula C35H20Cl2N4O4 and a molecular weight of 631.48 g/mol. Its IUPAC name is 3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride.

Molecular Properties

• Compound Name: 3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride
• PubChem CID: 102079716
• Molecular Formula: C35H20Cl2N4O4
• Molecular Weight: 631.48 g/mol
• Exact Mass: 630.09
• IUPAC Name: 3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride
• SMILES: O=C(Cl)c1cc2ccccc2cc1Oc1nc(Nc2ccc3ccccc3c2)nc(Oc2cc3ccccc3cc2C(=O)Cl)n1
• InChI: InChI=1S/C35H20Cl2N4O4/c36-31(42)27-16-22-9-3-5-11-24(22)18-29(27)44-34-39-33(38-26-14-13-20-7-1-2-8-21(20)15-26)40-35(41-34)45-30-19-25-12-6-4-10-23(25)17-28(30)32(37)43/h1-19H,(H,38,39,40,41)
• InChIKey: ZZLIGOJADAKZEI-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.48
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride?

The IUPAC name of 3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride (CID 102079716) is 3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride.

What is the SMILES notation for 3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride?

The canonical SMILES for 3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride is O=C(Cl)c1cc2ccccc2cc1Oc1nc(Nc2ccc3ccccc3c2)nc(Oc2cc3ccccc3cc2C(=O)Cl)n1.

What is the InChIKey of 3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride?

The InChIKey is ZZLIGOJADAKZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20Cl2N4O4/c36-31(42)27-16-22-9-3-5-11-24(22)18-29(27)44-34-39-33(38-26-14-13-20-7-1-2-8-21(20)15-26)40-35(41-34)45-30-19-25-12-6-4-10-23(25)17-28(30)32(37)43/h1-19H,(H,38,39,40,41).

What are the key properties of 3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride?

3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride has a molecular weight of 631.48 g/mol, XLogP of 9.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-carbonochloridoylnaphthalen-2-yl)oxy-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]oxy]naphthalene-2-carbonyl chloride is sourced from PubChem (CID 102079716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).