2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione

C48H40N2O4 — CID 137492349

About 2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione

2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 137492349) has the molecular formula C48H40N2O4 and a molecular weight of 708.86 g/mol. Its IUPAC name is 2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 137492349
• Molecular Formula: C48H40N2O4
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.30
• IUPAC Name: 2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3c(-c4ccc(-c5ccc(-c6ccc7c8c(cccc68)C(=O)N(C6CCCCC6)C7=O)cc5)cc4)ccc(c23)C(=O)N1C1CCCCC1
• InChI: InChI=1S/C48H40N2O4/c51-45-39-15-7-13-37-35(25-27-41(43(37)39)47(53)49(45)33-9-3-1-4-10-33)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-26-28-42-44-38(36)14-8-16-40(44)46(52)50(48(42)54)34-11-5-2-6-12-34/h7-8,13-28,33-34H,1-6,9-12H2
• InChIKey: RUYIKGJXVRYJSK-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione (CID 137492349) is 2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(-c4ccc(-c5ccc(-c6ccc7c8c(cccc68)C(=O)N(C6CCCCC6)C7=O)cc5)cc4)ccc(c23)C(=O)N1C1CCCCC1.

What is the InChIKey of 2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is RUYIKGJXVRYJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N2O4/c51-45-39-15-7-13-37-35(25-27-41(43(37)39)47(53)49(45)33-9-3-1-4-10-33)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-26-28-42-44-38(36)14-8-16-40(44)46(52)50(48(42)54)34-11-5-2-6-12-34/h7-8,13-28,33-34H,1-6,9-12H2.

What are the key properties of 2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione?

2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 708.86 g/mol, XLogP of 10.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 137492349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).