18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione

C64H40N4O6 — CID 59194252

About 18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione

18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione (PubChem CID 59194252) has the molecular formula C64H40N4O6 and a molecular weight of 961.05 g/mol. Its IUPAC name is 18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione.

Molecular Properties

• Compound Name: 18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione
• PubChem CID: 59194252
• Molecular Formula: C64H40N4O6
• Molecular Weight: 961.05 g/mol
• Exact Mass: 960.29
• IUPAC Name: 18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione
• SMILES: Cc1ccc(Oc2cc3c(=O)n4c5ccccc5nc4c4cc(Oc5ccc(C)cc5)c5c6c(Oc7ccc(C)cc7)cc7c(=O)n8c9ccccc9nc8c8cc(Oc9ccc(C)cc9)c(c2c5c34)c6c78)cc1
• InChI: InChI=1S/C64H40N4O6/c1-33-13-21-37(22-14-33)71-49-29-41-53-43(63(69)67-47-11-7-5-9-45(47)65-61(41)67)32-52(74-40-27-19-36(4)20-28-40)58-56-50(72-38-23-15-34(2)16-24-38)30-42-54-44(64(70)68-48-12-8-6-10-46(48)66-62(42)68)31-51(57(60(54)56)55(49)59(53)58)73-39-25-17-35(3)18-26-39/h5-32H,1-4H3
• InChIKey: ZOMWDEDKNJHAEE-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 105.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.05
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione?

The IUPAC name of 18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione (CID 59194252) is 18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione.

What is the SMILES notation for 18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione?

The canonical SMILES for 18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione is Cc1ccc(Oc2cc3c(=O)n4c5ccccc5nc4c4cc(Oc5ccc(C)cc5)c5c6c(Oc7ccc(C)cc7)cc7c(=O)n8c9ccccc9nc8c8cc(Oc9ccc(C)cc9)c(c2c5c34)c6c78)cc1.

What is the InChIKey of 18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione?

The InChIKey is ZOMWDEDKNJHAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4O6/c1-33-13-21-37(22-14-33)71-49-29-41-53-43(63(69)67-47-11-7-5-9-45(47)65-61(41)67)32-52(74-40-27-19-36(4)20-28-40)58-56-50(72-38-23-15-34(2)16-24-38)30-42-54-44(64(70)68-48-12-8-6-10-46(48)66-62(42)68)31-51(57(60(54)56)55(49)59(53)58)73-39-25-17-35(3)18-26-39/h5-32H,1-4H3.

What are the key properties of 18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione?

18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione has a molecular weight of 961.05 g/mol, XLogP of 15.64, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione is sourced from PubChem (CID 59194252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).