(4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone

C60H40N12O4 — CID 56606984

About (4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone

(4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone (PubChem CID 56606984) has the molecular formula C60H40N12O4 and a molecular weight of 993.06 g/mol. Its IUPAC name is (4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone.

Molecular Properties

• Compound Name: (4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone
• PubChem CID: 56606984
• Molecular Formula: C60H40N12O4
• Molecular Weight: 993.06 g/mol
• Exact Mass: 992.33
• IUPAC Name: (4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone
• SMILES: Nc1ccc(C(=O)c2c(C(=O)c3ccc(N)cc3)c(C(=O)c3ccc(N)cc3)c3c4[nH]c(c3c2C(=O)c2ccc(N)cc2)=Nc2[nH]c(c3ccccc23)N=c2[nH]c(c3ccccc23)=Nc2[nH]c(c3ccccc23)N=4)cc1
• InChI: InChI=1S/C60H40N12O4/c61-33-21-13-29(14-22-33)49(73)43-44(50(74)30-15-23-34(62)24-16-30)46(52(76)32-19-27-36(64)28-20-32)48-47(45(43)51(75)31-17-25-35(63)26-18-31)59-70-57-41-11-5-3-9-39(41)55(68-57)66-53-37-7-1-2-8-38(37)54(65-53)67-56-40-10-4-6-12-42(40)58(69-56)71-60(48)72-59/h1-28H,61-64H2,(H4,65,66,67,68,69,70,71,72)
• InChIKey: ZLMRDOSQNLKLCP-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 284.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	993.06
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone?

The IUPAC name of (4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone (CID 56606984) is (4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone.

What is the SMILES notation for (4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone?

The canonical SMILES for (4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone is Nc1ccc(C(=O)c2c(C(=O)c3ccc(N)cc3)c(C(=O)c3ccc(N)cc3)c3c4[nH]c(c3c2C(=O)c2ccc(N)cc2)=Nc2[nH]c(c3ccccc23)N=c2[nH]c(c3ccccc23)=Nc2[nH]c(c3ccccc23)N=4)cc1.

What is the InChIKey of (4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone?

The InChIKey is ZLMRDOSQNLKLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N12O4/c61-33-21-13-29(14-22-33)49(73)43-44(50(74)30-15-23-34(62)24-16-30)46(52(76)32-19-27-36(64)28-20-32)48-47(45(43)51(75)31-17-25-35(63)26-18-31)59-70-57-41-11-5-3-9-39(41)55(68-57)66-53-37-7-1-2-8-38(37)54(65-53)67-56-40-10-4-6-12-42(40)58(69-56)71-60(48)72-59/h1-28H,61-64H2,(H4,65,66,67,68,69,70,71,72).

What are the key properties of (4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone?

(4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone has a molecular weight of 993.06 g/mol, XLogP of 8.98, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)-[6,7,8-tris(4-aminobenzoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]methanone is sourced from PubChem (CID 56606984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).