[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone

C44H47NO4 — CID 142715472

About [11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone

[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone (PubChem CID 142715472) has the molecular formula C44H47NO4 and a molecular weight of 653.86 g/mol. Its IUPAC name is [11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone
• PubChem CID: 142715472
• Molecular Formula: C44H47NO4
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.35
• IUPAC Name: [11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone
• SMILES: CCCCC(CC)Cn1c2ccc(C(=O)c3ccccc3OCCOC)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
• InChI: InChI=1S/C44H47NO4/c1-7-9-14-31(8-2)27-45-39-20-19-32(43(46)35-17-12-13-18-40(35)49-22-21-48-6)25-36(39)37-26-38(33-15-10-11-16-34(33)42(37)45)44(47)41-29(4)23-28(3)24-30(41)5/h10-13,15-20,23-26,31H,7-9,14,21-22,27H2,1-6H3
• InChIKey: CBFGMZKHLSWBLL-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 57.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone?

The IUPAC name of [11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone (CID 142715472) is [11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone.

What is the SMILES notation for [11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone?

The canonical SMILES for [11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone is CCCCC(CC)Cn1c2ccc(C(=O)c3ccccc3OCCOC)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.

What is the InChIKey of [11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone?

The InChIKey is CBFGMZKHLSWBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47NO4/c1-7-9-14-31(8-2)27-45-39-20-19-32(43(46)35-17-12-13-18-40(35)49-22-21-48-6)25-36(39)37-26-38(33-15-10-11-16-34(33)42(37)45)44(47)41-29(4)23-28(3)24-30(41)5/h10-13,15-20,23-26,31H,7-9,14,21-22,27H2,1-6H3.

What are the key properties of [11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone?

[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone has a molecular weight of 653.86 g/mol, XLogP of 10.58, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone is sourced from PubChem (CID 142715472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).