11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C54H33N5 — CID 122533781

About 11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 122533781) has the molecular formula C54H33N5 and a molecular weight of 751.89 g/mol. Its IUPAC name is 11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• PubChem CID: 122533781
• Molecular Formula: C54H33N5
• Molecular Weight: 751.89 g/mol
• Exact Mass: 751.27
• IUPAC Name: 11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• SMILES: c1ccc2cc(-c3nc(-c4ccc(-c5ccc6c7ccccc7c7nc8ccccc8n7c6c5)cc4)nc(-c4ccc(-c5cccc6ccccc56)cc4)n3)ccc2c1
• InChI: InChI=1S/C54H33N5/c1-2-12-40-32-42(29-22-34(40)10-1)53-57-51(56-52(58-53)39-27-23-37(24-28-39)44-17-9-13-36-11-3-4-14-43(36)44)38-25-20-35(21-26-38)41-30-31-46-45-15-5-6-16-47(45)54-55-48-18-7-8-19-49(48)59(54)50(46)33-41/h1-33H
• InChIKey: XTCVVHJWJFOMLL-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.89
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The IUPAC name of 11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 122533781) is 11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is c1ccc2cc(-c3nc(-c4ccc(-c5ccc6c7ccccc7c7nc8ccccc8n7c6c5)cc4)nc(-c4ccc(-c5cccc6ccccc56)cc4)n3)ccc2c1.

What is the InChIKey of 11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The InChIKey is XTCVVHJWJFOMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N5/c1-2-12-40-32-42(29-22-34(40)10-1)53-57-51(56-52(58-53)39-27-23-37(24-28-39)44-17-9-13-36-11-3-4-14-43(36)44)38-25-20-35(21-26-38)41-30-31-46-45-15-5-6-16-47(45)54-55-48-18-7-8-19-49(48)59(54)50(46)33-41/h1-33H.

What are the key properties of 11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 751.89 g/mol, XLogP of 13.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 122533781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).