6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene

C27H32N4O2 — CID 10026498

About 6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene

6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene (PubChem CID 10026498) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene.

Molecular Properties

• Compound Name: 6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene
• PubChem CID: 10026498
• Molecular Formula: C27H32N4O2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.25
• IUPAC Name: 6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene
• SMILES: CC1=CC2(C)ON=C(c3c(C)cc(C)cc3C)N2N2C(c3c(C)cc(C)cc3C)=NOC2C1
• InChI: InChI=1S/C27H32N4O2/c1-15-9-18(4)23(19(5)10-15)25-28-32-22-13-17(3)14-27(8)31(30(22)25)26(29-33-27)24-20(6)11-16(2)12-21(24)7/h9-12,14,22H,13H2,1-8H3
• InChIKey: AACGOTXBLDWDFT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 49.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene?

The IUPAC name of 6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene (CID 10026498) is 6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene.

What is the SMILES notation for 6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene?

The canonical SMILES for 6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene is CC1=CC2(C)ON=C(c3c(C)cc(C)cc3C)N2N2C(c3c(C)cc(C)cc3C)=NOC2C1.

What is the InChIKey of 6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene?

The InChIKey is AACGOTXBLDWDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-15-9-18(4)23(19(5)10-15)25-28-32-22-13-17(3)14-27(8)31(30(22)25)26(29-33-27)24-20(6)11-16(2)12-21(24)7/h9-12,14,22H,13H2,1-8H3.

What are the key properties of 6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene?

6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene has a molecular weight of 444.58 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene is sourced from PubChem (CID 10026498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).