9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone

C70H56N2O4 — CID 164802598

About 9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone

9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone (PubChem CID 164802598) has the molecular formula C70H56N2O4 and a molecular weight of 989.23 g/mol. Its IUPAC name is 9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone.

Molecular Properties

• Compound Name: 9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone
• PubChem CID: 164802598
• Molecular Formula: C70H56N2O4
• Molecular Weight: 989.23 g/mol
• Exact Mass: 988.42
• IUPAC Name: 9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c(=O)c2cc(-c4c(C)cc(C)cc4C)cc4c(=O)c5cc6c(=O)c7cc(-c8c(C)cc(C)cc8C)cc8c(=O)c9cc(-c%10c(C)cc(C)cc%10C)ccc9n(c6cc5n3c24)c87)c(C)c1
• InChI: InChI=1S/C70H56N2O4/c1-33-17-37(5)61(38(6)18-33)45-13-15-57-49(25-45)67(73)53-27-47(63-41(9)21-35(3)22-42(63)10)29-55-65(53)71(57)59-32-60-52(31-51(59)69(55)75)70(76)56-30-48(64-43(11)23-36(4)24-44(64)12)28-54-66(56)72(60)58-16-14-46(26-50(58)68(54)74)62-39(7)19-34(2)20-40(62)8/h13-32H,1-12H3
• InChIKey: VMASKLTZFPQMRA-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 77.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.23
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone?

The IUPAC name of 9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone (CID 164802598) is 9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone.

What is the SMILES notation for 9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone?

The canonical SMILES for 9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone is Cc1cc(C)c(-c2ccc3c(c2)c(=O)c2cc(-c4c(C)cc(C)cc4C)cc4c(=O)c5cc6c(=O)c7cc(-c8c(C)cc(C)cc8C)cc8c(=O)c9cc(-c%10c(C)cc(C)cc%10C)ccc9n(c6cc5n3c24)c87)c(C)c1.

What is the InChIKey of 9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone?

The InChIKey is VMASKLTZFPQMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H56N2O4/c1-33-17-37(5)61(38(6)18-33)45-13-15-57-49(25-45)67(73)53-27-47(63-41(9)21-35(3)22-42(63)10)29-55-65(53)71(57)59-32-60-52(31-51(59)69(55)75)70(76)56-30-48(64-43(11)23-36(4)24-44(64)12)28-54-66(56)72(60)58-16-14-46(26-50(58)68(54)74)62-39(7)19-34(2)20-40(62)8/h13-32H,1-12H3.

What are the key properties of 9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone?

9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone has a molecular weight of 989.23 g/mol, XLogP of 15.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,15,25,31-tetrakis(2,4,6-trimethylphenyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaene-12,18,22,28-tetrone is sourced from PubChem (CID 164802598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).