4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene

C29H26N2 — CID 176812500

About 4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene

4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene (PubChem CID 176812500) has the molecular formula C29H26N2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene.

Molecular Properties

• Compound Name: 4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene
• PubChem CID: 176812500
• Molecular Formula: C29H26N2
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.21
• IUPAC Name: 4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene
• SMILES: Cc1cc2c3ccccc3n3c4c5c(cc6ccnc(c(c1)c23)c64)C(C)(C)CC5(C)C
• InChI: InChI=1S/C29H26N2/c1-16-12-19-18-8-6-7-9-22(18)31-26(19)20(13-16)25-23-17(10-11-30-25)14-21-24(27(23)31)29(4,5)15-28(21,2)3/h6-14H,15H2,1-5H3
• InChIKey: JUBJSONIWWRZQQ-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene?

The IUPAC name of 4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene (CID 176812500) is 4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene.

What is the SMILES notation for 4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene?

The canonical SMILES for 4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene is Cc1cc2c3ccccc3n3c4c5c(cc6ccnc(c(c1)c23)c64)C(C)(C)CC5(C)C.

What is the InChIKey of 4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene?

The InChIKey is JUBJSONIWWRZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2/c1-16-12-19-18-8-6-7-9-22(18)31-26(19)20(13-16)25-23-17(10-11-30-25)14-21-24(27(23)31)29(4,5)15-28(21,2)3/h6-14H,15H2,1-5H3.

What are the key properties of 4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene?

4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene has a molecular weight of 402.54 g/mol, XLogP of 7.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene is sourced from PubChem (CID 176812500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).