2-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine

C61H39N3 — CID 137393351

About 2-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine

2-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine (PubChem CID 137393351) has the molecular formula C61H39N3 and a molecular weight of 814.00 g/mol. Its IUPAC name is 2-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 137393351
• Molecular Formula: C61H39N3
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.31
• IUPAC Name: 2-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5cccc(-c6cc7c8ccccc8c8ccccc8c7c7ccccc67)c5)c4)n3)c2)cc1
• InChI: InChI=1S/C61H39N3/c1-3-17-40(18-4-1)42-21-14-26-47(36-42)59-62-60(48-27-15-22-43(37-48)41-19-5-2-6-20-41)64-61(63-59)49-28-16-24-45(38-49)44-23-13-25-46(35-44)56-39-57-52-31-8-7-29-50(52)51-30-9-11-33-54(51)58(57)55-34-12-10-32-53(55)56/h1-39H
• InChIKey: JUPUABFHBRIGKG-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	16.15
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-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine (CID 137393351) is 2-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5cccc(-c6cc7c8ccccc8c8ccccc8c7c7ccccc67)c5)c4)n3)c2)cc1.

What is the InChIKey of 2-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is JUPUABFHBRIGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N3/c1-3-17-40(18-4-1)42-21-14-26-47(36-42)59-62-60(48-27-15-22-43(37-48)41-19-5-2-6-20-41)64-61(63-59)49-28-16-24-45(38-49)44-23-13-25-46(35-44)56-39-57-52-31-8-7-29-50(52)51-30-9-11-33-54(51)58(57)55-34-12-10-32-53(55)56/h1-39H.

What are the key properties of 2-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

2-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 814.00 g/mol, XLogP of 16.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(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]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 137393351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).