18,21,36,40-tetrakis(2-amino-4-methoxyphenoxy)-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

C64H44N8O10 — CID 118136296

About 18,21,36,40-tetrakis(2-amino-4-methoxyphenoxy)-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(2-amino-4-methoxyphenoxy)-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 118136296) has the molecular formula C64H44N8O10 and a molecular weight of 1085.10 g/mol. Its IUPAC name is 18,21,36,40-tetrakis(2-amino-4-methoxyphenoxy)-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(2-amino-4-methoxyphenoxy)-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: 118136296
• Molecular Formula: C64H44N8O10
• Molecular Weight: 1085.10 g/mol
• Exact Mass: 1084.32
• IUPAC Name: 18,21,36,40-tetrakis(2-amino-4-methoxyphenoxy)-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: COc1ccc(Oc2cc3c(=O)n4c5ccccc5nc4c4cc(Oc5ccc(OC)cc5N)c5c6c(Oc7ccc(OC)cc7N)cc7c(=O)n8c9ccccc9nc8c8cc(Oc9ccc(OC)cc9N)c(c2c5c34)c6c78)c(N)c1
• InChI: InChI=1S/C64H44N8O10/c1-75-29-13-17-45(37(65)21-29)79-49-25-33-53-35(63(73)71-43-11-7-5-9-41(43)69-61(33)71)28-52(82-48-20-16-32(78-4)24-40(48)68)58-56-50(80-46-18-14-30(76-2)22-38(46)66)26-34-54-36(64(74)72-44-12-8-6-10-42(44)70-62(34)72)27-51(57(60(54)56)55(49)59(53)58)81-47-19-15-31(77-3)23-39(47)67/h5-28H,65-68H2,1-4H3
• InChIKey: CRTMMWXICZHFOB-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 246.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.10
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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(2-amino-4-methoxyphenoxy)-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(2-amino-4-methoxyphenoxy)-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 118136296) is 18,21,36,40-tetrakis(2-amino-4-methoxyphenoxy)-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(2-amino-4-methoxyphenoxy)-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(2-amino-4-methoxyphenoxy)-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 COc1ccc(Oc2cc3c(=O)n4c5ccccc5nc4c4cc(Oc5ccc(OC)cc5N)c5c6c(Oc7ccc(OC)cc7N)cc7c(=O)n8c9ccccc9nc8c8cc(Oc9ccc(OC)cc9N)c(c2c5c34)c6c78)c(N)c1.

What is the InChIKey of 18,21,36,40-tetrakis(2-amino-4-methoxyphenoxy)-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 CRTMMWXICZHFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N8O10/c1-75-29-13-17-45(37(65)21-29)79-49-25-33-53-35(63(73)71-43-11-7-5-9-41(43)69-61(33)71)28-52(82-48-20-16-32(78-4)24-40(48)68)58-56-50(80-46-18-14-30(76-2)22-38(46)66)26-34-54-36(64(74)72-44-12-8-6-10-42(44)70-62(34)72)27-51(57(60(54)56)55(49)59(53)58)81-47-19-15-31(77-3)23-39(47)67/h5-28H,65-68H2,1-4H3.

What are the key properties of 18,21,36,40-tetrakis(2-amino-4-methoxyphenoxy)-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(2-amino-4-methoxyphenoxy)-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 1085.10 g/mol, XLogP of 12.77, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 18,21,36,40-tetrakis(2-amino-4-methoxyphenoxy)-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 118136296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).