12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene

C31H32N2 — CID 140855399

About 12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene

12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene (PubChem CID 140855399) has the molecular formula C31H32N2 and a molecular weight of 435.63 g/mol. Its IUPAC name is 12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene.

Molecular Properties

• Compound Name: 12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene
• PubChem CID: 140855399
• Molecular Formula: C31H32N2
• Molecular Weight: 435.63 g/mol
• Exact Mass: 435.28
• IUPAC Name: 12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene
• SMILES: [2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)C(C)(C)C(C)(C)C2(C)C
• InChI: InChI=1S/C31H32N2/c1-19-17-18-23-26-24(19)21-15-11-12-16-22(21)28-32-25(20-13-9-8-10-14-20)27(33(26)28)30(4,5)31(6,7)29(23,2)3/h8-18H,1-7H3/i1D3
• InChIKey: OZLOGFFXEIKAFC-FIBGUPNXSA-N
• XLogP: 8.21
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.63
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene?

The IUPAC name of 12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene (CID 140855399) is 12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene.

What is the SMILES notation for 12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene?

The canonical SMILES for 12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene is [2H]C([2H])([2H])c1ccc2c3c1c1ccccc1c1nc(-c4ccccc4)c(n13)C(C)(C)C(C)(C)C2(C)C.

What is the InChIKey of 12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene?

The InChIKey is OZLOGFFXEIKAFC-FIBGUPNXSA-N. The full InChI is InChI=1S/C31H32N2/c1-19-17-18-23-26-24(19)21-15-11-12-16-22(21)28-32-25(20-13-9-8-10-14-20)27(33(26)28)30(4,5)31(6,7)29(23,2)3/h8-18H,1-7H3/i1D3.

What are the key properties of 12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene?

12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene has a molecular weight of 435.63 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12,13,13,14,14-hexamethyl-10-phenyl-18-(trideuteriomethyl)-9,20-diazapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,15(19),16-octaene is sourced from PubChem (CID 140855399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).