[11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone

C37H42N2O2 — CID 174682975

About [11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone

[11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 174682975) has the molecular formula C37H42N2O2 and a molecular weight of 546.76 g/mol. Its IUPAC name is [11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

• Compound Name: [11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone
• PubChem CID: 174682975
• Molecular Formula: C37H42N2O2
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.32
• IUPAC Name: [11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone
• SMILES: CCCCC(CC)Cn1c2ccc(C(CC)=NO)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
• InChI: InChI=1S/C37H42N2O2/c1-7-10-13-26(8-2)22-39-34-17-16-27(33(9-3)38-41)20-30(34)31-21-32(28-14-11-12-15-29(28)36(31)39)37(40)35-24(5)18-23(4)19-25(35)6/h11-12,14-21,26,41H,7-10,13,22H2,1-6H3
• InChIKey: SPYWNLHVRKUOJC-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 54.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone?

The IUPAC name of [11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone (CID 174682975) is [11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone.

What is the SMILES notation for [11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone?

The canonical SMILES for [11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone is CCCCC(CC)Cn1c2ccc(C(CC)=NO)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.

What is the InChIKey of [11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone?

The InChIKey is SPYWNLHVRKUOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O2/c1-7-10-13-26(8-2)22-39-34-17-16-27(33(9-3)38-41)20-30(34)31-21-32(28-14-11-12-15-29(28)36(31)39)37(40)35-24(5)18-23(4)19-25(35)6/h11-12,14-21,26,41H,7-10,13,22H2,1-6H3.

What are the key properties of [11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone?

[11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 546.76 g/mol, XLogP of 9.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [11-(2-ethylhexyl)-8-(C-ethyl-N-hydroxycarbonimidoyl)benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 174682975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).