4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C42H40N6O4 — CID 85155982

About 4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 85155982) has the molecular formula C42H40N6O4 and a molecular weight of 692.82 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

• Compound Name: 4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
• PubChem CID: 85155982
• Molecular Formula: C42H40N6O4
• Molecular Weight: 692.82 g/mol
• Exact Mass: 692.31
• IUPAC Name: 4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
• SMILES: Cc1ccc(CC2NC(=O)C3CC4(C56CC7C(=O)NC(Cc8ccc(C)cc8)C(=O)N7C5Nc5ccccc56)c5ccccc5NC4N3C2=O)cc1
• InChI: InChI=1S/C42H40N6O4/c1-23-11-15-25(16-12-23)19-31-37(51)47-33(35(49)43-31)21-41(27-7-3-5-9-29(27)45-39(41)47)42-22-34-36(50)44-32(20-26-17-13-24(2)14-18-26)38(52)48(34)40(42)46-30-10-6-4-8-28(30)42/h3-18,31-34,39-40,45-46H,19-22H2,1-2H3,(H,43,49)(H,44,50)
• InChIKey: JAKBLVVIHPWLAA-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.82
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The IUPAC name of 4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 85155982) is 4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

What is the SMILES notation for 4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The canonical SMILES for 4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is Cc1ccc(CC2NC(=O)C3CC4(C56CC7C(=O)NC(Cc8ccc(C)cc8)C(=O)N7C5Nc5ccccc56)c5ccccc5NC4N3C2=O)cc1.

What is the InChIKey of 4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The InChIKey is JAKBLVVIHPWLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N6O4/c1-23-11-15-25(16-12-23)19-31-37(51)47-33(35(49)43-31)21-41(27-7-3-5-9-29(27)45-39(41)47)42-22-34-36(50)44-32(20-26-17-13-24(2)14-18-26)38(52)48(34)40(42)46-30-10-6-4-8-28(30)42/h3-18,31-34,39-40,45-46H,19-22H2,1-2H3,(H,43,49)(H,44,50).

What are the key properties of 4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 692.82 g/mol, XLogP of 3.67, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 85155982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).