2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione

C39H35NO2 — CID 144936127

About 2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione

2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 144936127) has the molecular formula C39H35NO2 and a molecular weight of 549.71 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione
• PubChem CID: 144936127
• Molecular Formula: C39H35NO2
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.27
• IUPAC Name: 2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione
• SMILES: CC#Cc1ccc(C)c2c(-c3ccc4c5c(ccc(C)c35)C(=O)N(c3c(C(C)C)cccc3C(C)C)C4=O)cccc12
• InChI: InChI=1S/C39H35NO2/c1-8-11-26-18-16-24(6)34-29(26)14-10-15-30(34)31-20-21-33-36-32(19-17-25(7)35(31)36)38(41)40(39(33)42)37-27(22(2)3)12-9-13-28(37)23(4)5/h9-10,12-23H,1-7H3
• InChIKey: ACGHTYNDDQVODN-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione (CID 144936127) is 2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione is CC#Cc1ccc(C)c2c(-c3ccc4c5c(ccc(C)c35)C(=O)N(c3c(C(C)C)cccc3C(C)C)C4=O)cccc12.

What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione?

The InChIKey is ACGHTYNDDQVODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NO2/c1-8-11-26-18-16-24(6)34-29(26)14-10-15-30(34)31-20-21-33-36-32(19-17-25(7)35(31)36)38(41)40(39(33)42)37-27(22(2)3)12-9-13-28(37)23(4)5/h9-10,12-23H,1-7H3.

What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione?

2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 549.71 g/mol, XLogP of 9.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-di(propan-2-yl)phenyl]-6-methyl-7-(8-methyl-5-prop-1-ynylnaphthalen-1-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 144936127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).