2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C55H35N3 — CID 137393003

About 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 137393003) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 137393003
• Molecular Formula: C55H35N3
• Molecular Weight: 737.91 g/mol
• Exact Mass: 737.28
• IUPAC Name: 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)cc4)n3)cc2)cc1
• InChI: InChI=1S/C55H35N3/c1-3-13-36(14-4-1)38-23-29-41(30-24-38)53-56-54(42-31-25-39(26-32-42)37-15-5-2-6-16-37)58-55(57-53)43-33-27-40(28-34-43)50-35-51-46-19-8-7-17-44(46)45-18-9-11-21-48(45)52(51)49-22-12-10-20-47(49)50/h1-35H
• InChIKey: OSIFXCABMFFZBB-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.91
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 137393003) is 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)cc4)n3)cc2)cc1.

What is the InChIKey of 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is OSIFXCABMFFZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-3-13-36(14-4-1)38-23-29-41(30-24-38)53-56-54(42-31-25-39(26-32-42)37-15-5-2-6-16-37)58-55(57-53)43-33-27-40(28-34-43)50-35-51-46-19-8-7-17-44(46)45-18-9-11-21-48(45)52(51)49-22-12-10-20-47(49)50/h1-35H.

What are the key properties of 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 737.91 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 137393003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).