11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C33H36N4 — CID 123389102

About 11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 123389102) has the molecular formula C33H36N4 and a molecular weight of 488.68 g/mol. Its IUPAC name is 11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

• Compound Name: 11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
• PubChem CID: 123389102
• Molecular Formula: C33H36N4
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.29
• IUPAC Name: 11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
• SMILES: CCC1(C)c2ccccc2N2c3nccnc3N(c3cc(C)c(-c4ccccc4)c(C)c3)C2C1(C)CC
• InChI: InChI=1S/C33H36N4/c1-7-32(5)26-16-12-13-17-27(26)37-30-29(34-18-19-35-30)36(31(37)33(32,6)8-2)25-20-22(3)28(23(4)21-25)24-14-10-9-11-15-24/h9-21,31H,7-8H2,1-6H3
• InChIKey: TWAZYPCZJGQRSI-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?

The IUPAC name of 11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 123389102) is 11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

What is the SMILES notation for 11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?

The canonical SMILES for 11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is CCC1(C)c2ccccc2N2c3nccnc3N(c3cc(C)c(-c4ccccc4)c(C)c3)C2C1(C)CC.

What is the InChIKey of 11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?

The InChIKey is TWAZYPCZJGQRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4/c1-7-32(5)26-16-12-13-17-27(26)37-30-29(34-18-19-35-30)36(31(37)33(32,6)8-2)25-20-22(3)28(23(4)21-25)24-14-10-9-11-15-24/h9-21,31H,7-8H2,1-6H3.

What are the key properties of 11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?

11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene has a molecular weight of 488.68 g/mol, XLogP of 8.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is sourced from PubChem (CID 123389102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).