2-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline

C53H36N6 — CID 144705674

About 2-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline

2-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline (PubChem CID 144705674) has the molecular formula C53H36N6 and a molecular weight of 756.91 g/mol. Its IUPAC name is 2-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline.

Molecular Properties

• Compound Name: 2-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline
• PubChem CID: 144705674
• Molecular Formula: C53H36N6
• Molecular Weight: 756.91 g/mol
• Exact Mass: 756.30
• IUPAC Name: 2-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline
• SMILES: CN(c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1)c1ccccc1-c1ccc2c3ccccc3c3nc4ccccc4n3c2c1
• InChI: InChI=1S/C53H36N6/c1-58(47-22-12-10-18-42(47)40-30-33-44-43-19-8-9-20-45(43)53-54-46-21-11-13-23-48(46)59(53)49(44)34-40)41-31-28-36(29-32-41)35-24-26-39(27-25-35)52-56-50(37-14-4-2-5-15-37)55-51(57-52)38-16-6-3-7-17-38/h2-34H,1H3
• InChIKey: BUGDNHGFSFKFQP-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 59.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.91
LogP ≤ 5	13.08
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-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline?

The IUPAC name of 2-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline (CID 144705674) is 2-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline.

What is the SMILES notation for 2-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline?

The canonical SMILES for 2-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline is CN(c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1)c1ccccc1-c1ccc2c3ccccc3c3nc4ccccc4n3c2c1.

What is the InChIKey of 2-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline?

The InChIKey is BUGDNHGFSFKFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N6/c1-58(47-22-12-10-18-42(47)40-30-33-44-43-19-8-9-20-45(43)53-54-46-21-11-13-23-48(46)59(53)49(44)34-40)41-31-28-36(29-32-41)35-24-26-39(27-25-35)52-56-50(37-14-4-2-5-15-37)55-51(57-52)38-16-6-3-7-17-38/h2-34H,1H3.

What are the key properties of 2-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline?

2-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline has a molecular weight of 756.91 g/mol, XLogP of 13.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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-decaen-11-yl)-N-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-N-methylaniline is sourced from PubChem (CID 144705674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).