4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene

C95H53N9 — CID 163841486

About 4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene

4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene (PubChem CID 163841486) has the molecular formula C95H53N9 and a molecular weight of 1320.53 g/mol. Its IUPAC name is 4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene
• PubChem CID: 163841486
• Molecular Formula: C95H53N9
• Molecular Weight: 1320.53 g/mol
• Exact Mass: 1319.44
• IUPAC Name: 4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc5c6c7ccccc7c7c8ccc(-c9nc(-c%10ccccc%10)c%10ccccc%10n9)cc8n8c9ccccc9n(c5c4)c6c78)c3)nc(-c3ccc(-c4ccc5c6c7ccccc7c7c8ccccc8n8c9ccccc9n(c5c4)c6c78)c4ccccc34)n2)cc1
• InChI: InChI=1S/C95H53N9/c1-3-22-54(23-4-1)87-69-34-13-15-36-74(69)96-93(97-87)60-44-47-73-82(53-60)104-79-41-20-19-40-78(79)102-80-51-57(42-45-71(80)84-66-32-11-12-33-67(66)86(73)91(104)90(84)102)56-26-21-27-59(50-56)94-98-92(55-24-5-2-6-25-55)99-95(100-94)68-49-48-61(62-28-7-8-29-63(62)68)58-43-46-72-81(52-58)103-77-39-18-17-38-76(77)101-75-37-16-14-35-70(75)83-64-30-9-10-31-65(64)85(72)89(103)88(83)101/h1-53H
• InChIKey: OMJQWIUOALDROL-UHFFFAOYSA-N
• XLogP: 24.06
• TPSA: 82.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1320.53
LogP ≤ 5	24.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene?

The IUPAC name of 4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene (CID 163841486) is 4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene.

What is the SMILES notation for 4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene?

The canonical SMILES for 4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene is c1ccc(-c2nc(-c3cccc(-c4ccc5c6c7ccccc7c7c8ccc(-c9nc(-c%10ccccc%10)c%10ccccc%10n9)cc8n8c9ccccc9n(c5c4)c6c78)c3)nc(-c3ccc(-c4ccc5c6c7ccccc7c7c8ccccc8n8c9ccccc9n(c5c4)c6c78)c4ccccc34)n2)cc1.

What is the InChIKey of 4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene?

The InChIKey is OMJQWIUOALDROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H53N9/c1-3-22-54(23-4-1)87-69-34-13-15-36-74(69)96-93(97-87)60-44-47-73-82(53-60)104-79-41-20-19-40-78(79)102-80-51-57(42-45-71(80)84-66-32-11-12-33-67(66)86(73)91(104)90(84)102)56-26-21-27-59(50-56)94-98-92(55-24-5-2-6-25-55)99-95(100-94)68-49-48-61(62-28-7-8-29-63(62)68)58-43-46-72-81(52-58)103-77-39-18-17-38-76(77)101-75-37-16-14-35-70(75)83-64-30-9-10-31-65(64)85(72)89(103)88(83)101/h1-53H.

What are the key properties of 4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene?

4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene has a molecular weight of 1320.53 g/mol, XLogP of 24.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-(1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16,18,20,23,25,27-tetradecaen-4-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-19-(4-phenylquinazolin-2-yl)-1,22-diazaoctacyclo[13.13.2.02,7.08,29.09,14.016,21.022,30.023,28]triaconta-2(7),3,5,8(29),9,11,13,15(30),16(21),17,19,23,25,27-tetradecaene is sourced from PubChem (CID 163841486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).