22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene

C54H32N8 — CID 144876335

About 22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene

22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene (PubChem CID 144876335) has the molecular formula C54H32N8 and a molecular weight of 792.91 g/mol. Its IUPAC name is 22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene
• PubChem CID: 144876335
• Molecular Formula: C54H32N8
• Molecular Weight: 792.91 g/mol
• Exact Mass: 792.27
• IUPAC Name: 22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene
• SMILES: c1ccc(-c2ccc(-n3c4cccc5c4c4c3cncc4n3c4ccccc4nc53)cc2)cc1.c1cncc(-n2c3ccnc4c3c3c2cccc3n2c3ccccc3cc42)c1
• InChI: InChI=1S/C30H18N4.C24H14N4/c1-2-7-19(8-3-1)20-13-15-21(16-14-20)33-25-12-6-9-22-28(25)29-26(33)17-31-18-27(29)34-24-11-5-4-10-23(24)32-30(22)34;1-2-7-17-15(5-1)13-21-24-23-20(10-12-26-24)27(16-6-4-11-25-14-16)18-8-3-9-19(22(18)23)28(17)21/h1-18H;1-14H
• InChIKey: BWSNGHYUUDDKMG-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 70.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.91
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene?

The IUPAC name of 22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene (CID 144876335) is 22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene.

What is the SMILES notation for 22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene?

The canonical SMILES for 22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene is c1ccc(-c2ccc(-n3c4cccc5c4c4c3cncc4n3c4ccccc4nc53)cc2)cc1.c1cncc(-n2c3ccnc4c3c3c2cccc3n2c3ccccc3cc42)c1.

What is the InChIKey of 22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene?

The InChIKey is BWSNGHYUUDDKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N4.C24H14N4/c1-2-7-19(8-3-1)20-13-15-21(16-14-20)33-25-12-6-9-22-28(25)29-26(33)17-31-18-27(29)34-24-11-5-4-10-23(24)32-30(22)34;1-2-7-17-15(5-1)13-21-24-23-20(10-12-26-24)27(16-6-4-11-25-14-16)18-8-3-9-19(22(18)23)28(17)21/h1-18H;1-14H.

What are the key properties of 22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene?

22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene has a molecular weight of 792.91 g/mol, XLogP of 12.81, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-phenylphenyl)-3,6,13,22-tetrazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,13,15(20),16,18-decaene;22-pyridin-3-yl-6,16,22-triazahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 144876335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).