[6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate

C46H36O4 — CID 130474756

About [6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate

[6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 130474756) has the molecular formula C46H36O4 and a molecular weight of 652.79 g/mol. Its IUPAC name is [6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 130474756
• Molecular Formula: C46H36O4
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.26
• IUPAC Name: [6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
• SMILES: C=C(C)C(=O)Oc1ccc2cc(C3(c4ccc5cc(OC(=O)C(C)(C)C)ccc5c4)c4ccccc4-c4ccc5ccccc5c43)ccc2c1
• InChI: InChI=1S/C46H36O4/c1-28(2)43(47)49-36-21-16-30-24-34(19-14-32(30)26-36)46(35-20-15-33-27-37(22-17-31(33)25-35)50-44(48)45(3,4)5)41-13-9-8-12-39(41)40-23-18-29-10-6-7-11-38(29)42(40)46/h6-27H,1H2,2-5H3
• InChIKey: PVPLUXOHHFQBDQ-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate (CID 130474756) is [6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate is C=C(C)C(=O)Oc1ccc2cc(C3(c4ccc5cc(OC(=O)C(C)(C)C)ccc5c4)c4ccccc4-c4ccc5ccccc5c43)ccc2c1.

What is the InChIKey of [6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?

The InChIKey is PVPLUXOHHFQBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36O4/c1-28(2)43(47)49-36-21-16-30-24-34(19-14-32(30)26-36)46(35-20-15-33-27-37(22-17-31(33)25-35)50-44(48)45(3,4)5)41-13-9-8-12-39(41)40-23-18-29-10-6-7-11-38(29)42(40)46/h6-27H,1H2,2-5H3.

What are the key properties of [6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate?

[6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 652.79 g/mol, XLogP of 10.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[11-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]benzo[a]fluoren-11-yl]naphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 130474756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).