1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene

C37H38N4O2 — CID 14642135

About 1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene

1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene (PubChem CID 14642135) has the molecular formula C37H38N4O2 and a molecular weight of 570.74 g/mol. Its IUPAC name is 1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene.

Molecular Properties

• Compound Name: 1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
• PubChem CID: 14642135
• Molecular Formula: C37H38N4O2
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.30
• IUPAC Name: 1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
• SMILES: Cc1cc(C)c(C2=NOC3(c4ccccc4)CC4(c5ccccc5)ON=C(c5c(C)cc(C)cc5C)N4CCN23)c(C)c1
• InChI: InChI=1S/C37H38N4O2/c1-24-19-26(3)32(27(4)20-24)34-38-42-36(30-13-9-7-10-14-30)23-37(31-15-11-8-12-16-31)41(18-17-40(34)36)35(39-43-37)33-28(5)21-25(2)22-29(33)6/h7-16,19-22H,17-18,23H2,1-6H3
• InChIKey: JXFVCILKBUVJEG-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 49.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene?

The IUPAC name of 1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene (CID 14642135) is 1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene.

What is the SMILES notation for 1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene?

The canonical SMILES for 1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene is Cc1cc(C)c(C2=NOC3(c4ccccc4)CC4(c5ccccc5)ON=C(c5c(C)cc(C)cc5C)N4CCN23)c(C)c1.

What is the InChIKey of 1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene?

The InChIKey is JXFVCILKBUVJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O2/c1-24-19-26(3)32(27(4)20-24)34-38-42-36(30-13-9-7-10-14-30)23-37(31-15-11-8-12-16-31)41(18-17-40(34)36)35(39-43-37)33-28(5)21-25(2)22-29(33)6/h7-16,19-22H,17-18,23H2,1-6H3.

What are the key properties of 1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene?

1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene has a molecular weight of 570.74 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-diphenyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene is sourced from PubChem (CID 14642135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).