2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine

C27H16ClN3 — CID 171598376

About 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine

2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine (PubChem CID 171598376) has the molecular formula C27H16ClN3 and a molecular weight of 434.00 g/mol. Its IUPAC name is 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine
• PubChem CID: 171598376
• Molecular Formula: C27H16ClN3
• Molecular Weight: 434.00 g/mol
• Exact Mass: 433.20
• IUPAC Name: 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3nc(Cl)nc(-c4c([2H])c([2H])c5c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c5c4[2H])n3)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C27H16ClN3/c28-27-30-25(29-26(31-27)24-11-5-9-17-6-3-4-10-23(17)24)21-13-12-20-14-18-7-1-2-8-19(18)15-22(20)16-21/h1-16H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D
• InChIKey: QWQWBZSSJDXLHJ-NYCJPCIFSA-N
• XLogP: 7.32
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.00
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine?

The IUPAC name of 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine (CID 171598376) is 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine?

The canonical SMILES for 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(-c3nc(Cl)nc(-c4c([2H])c([2H])c5c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c5c4[2H])n3)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine?

The InChIKey is QWQWBZSSJDXLHJ-NYCJPCIFSA-N. The full InChI is InChI=1S/C27H16ClN3/c28-27-30-25(29-26(31-27)24-11-5-9-17-6-3-4-10-23(17)24)21-13-12-20-14-18-7-1-2-8-19(18)15-22(20)16-21/h1-16H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D.

What are the key properties of 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine?

2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine has a molecular weight of 434.00 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(1,3,4,5,6,7,8,9,10-nonadeuterioanthracen-2-yl)-1,3,5-triazine is sourced from PubChem (CID 171598376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).