6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine

C41H23N11 — CID 154599067

About 6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine

6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine (PubChem CID 154599067) has the molecular formula C41H23N11 and a molecular weight of 669.71 g/mol. Its IUPAC name is 6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine.

Molecular Properties

• Compound Name: 6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine
• PubChem CID: 154599067
• Molecular Formula: C41H23N11
• Molecular Weight: 669.71 g/mol
• Exact Mass: 669.21
• IUPAC Name: 6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine
• SMILES: c1ccc2cc3c(-c4nc(-c5ccc(-c6ccc7nnnnc7c6)cc5)nc(-c5ccc(-c6ccc7nnnnc7c6)cc5)n4)cccc3cc2c1
• InChI: InChI=1S/C41H23N11/c1-2-5-29-21-34-32(20-28(29)4-1)6-3-7-33(34)41-43-39(26-12-8-24(9-13-26)30-16-18-35-37(22-30)47-51-49-45-35)42-40(44-41)27-14-10-25(11-15-27)31-17-19-36-38(23-31)48-52-50-46-36/h1-23H
• InChIKey: ISQYCXUEQUAANB-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 141.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.71
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine?

The IUPAC name of 6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine (CID 154599067) is 6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine.

What is the SMILES notation for 6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine?

The canonical SMILES for 6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine is c1ccc2cc3c(-c4nc(-c5ccc(-c6ccc7nnnnc7c6)cc5)nc(-c5ccc(-c6ccc7nnnnc7c6)cc5)n4)cccc3cc2c1.

What is the InChIKey of 6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine?

The InChIKey is ISQYCXUEQUAANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N11/c1-2-5-29-21-34-32(20-28(29)4-1)6-3-7-33(34)41-43-39(26-12-8-24(9-13-26)30-16-18-35-37(22-30)47-51-49-45-35)42-40(44-41)27-14-10-25(11-15-27)31-17-19-36-38(23-31)48-52-50-46-36/h1-23H.

What are the key properties of 6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine?

6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine has a molecular weight of 669.71 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-anthracen-1-yl-6-[4-(1,2,3,4-benzotetrazin-6-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2,3,4-benzotetrazine is sourced from PubChem (CID 154599067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).