2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine

C54H44N6 — CID 58454310

About 2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine

2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine (PubChem CID 58454310) has the molecular formula C54H44N6 and a molecular weight of 776.99 g/mol. Its IUPAC name is 2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine
• PubChem CID: 58454310
• Molecular Formula: C54H44N6
• Molecular Weight: 776.99 g/mol
• Exact Mass: 776.36
• IUPAC Name: 2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine
• SMILES: Cc1cccc(C)c1-c1nc(-c2c(C)cccc2C)nc(-c2ccc3ccc4c(-c5nc(-c6c(C)cccc6C)nc(-c6c(C)cccc6C)n5)ccc5ccc2c3c54)n1
• InChI: InChI=1S/C54H44N6/c1-29-13-9-14-30(2)43(29)51-55-49(56-52(59-51)44-31(3)15-10-16-32(44)4)41-27-23-37-22-26-40-42(28-24-38-21-25-39(41)47(37)48(38)40)50-57-53(45-33(5)17-11-18-34(45)6)60-54(58-50)46-35(7)19-12-20-36(46)8/h9-28H,1-8H3
• InChIKey: AGPZWSCKXRAMRP-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.99
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine (CID 58454310) is 2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine is Cc1cccc(C)c1-c1nc(-c2c(C)cccc2C)nc(-c2ccc3ccc4c(-c5nc(-c6c(C)cccc6C)nc(-c6c(C)cccc6C)n5)ccc5ccc2c3c54)n1.

What is the InChIKey of 2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine?

The InChIKey is AGPZWSCKXRAMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N6/c1-29-13-9-14-30(2)43(29)51-55-49(56-52(59-51)44-31(3)15-10-16-32(44)4)41-27-23-37-22-26-40-42(28-24-38-21-25-39(41)47(37)48(38)40)50-57-53(45-33(5)17-11-18-34(45)6)60-54(58-50)46-35(7)19-12-20-36(46)8/h9-28H,1-8H3.

What are the key properties of 2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine?

2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine has a molecular weight of 776.99 g/mol, XLogP of 13.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine is sourced from PubChem (CID 58454310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).