2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine

C30H32N4S — CID 118857458

About 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine

2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine (PubChem CID 118857458) has the molecular formula C30H32N4S and a molecular weight of 480.68 g/mol. Its IUPAC name is 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine
• PubChem CID: 118857458
• Molecular Formula: C30H32N4S
• Molecular Weight: 480.68 g/mol
• Exact Mass: 480.23
• IUPAC Name: 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine
• SMILES: Cc1nc(Sc2ccccc2)nc(-c2ccc(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)n1
• InChI: InChI=1S/C30H32N4S/c1-19-32-26(34-27(33-19)35-22-11-9-8-10-12-22)21-14-16-25(31-18-21)20-13-15-23-24(17-20)29(4,5)30(6,7)28(23,2)3/h8-18H,1-7H3
• InChIKey: ORSXIDZMGGSUJD-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.68
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine?

The IUPAC name of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine (CID 118857458) is 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine.

What is the SMILES notation for 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine?

The canonical SMILES for 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine is Cc1nc(Sc2ccccc2)nc(-c2ccc(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)n1.

What is the InChIKey of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine?

The InChIKey is ORSXIDZMGGSUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4S/c1-19-32-26(34-27(33-19)35-22-11-9-8-10-12-22)21-14-16-25(31-18-21)20-13-15-23-24(17-20)29(4,5)30(6,7)28(23,2)3/h8-18H,1-7H3.

What are the key properties of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine?

2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine has a molecular weight of 480.68 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenylsulfanyl-1,3,5-triazine is sourced from PubChem (CID 118857458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).