dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate

C53H51NO6 — CID 90407215

About dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate

dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate (PubChem CID 90407215) has the molecular formula C53H51NO6 and a molecular weight of 797.99 g/mol. Its IUPAC name is dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate
• PubChem CID: 90407215
• Molecular Formula: C53H51NO6
• Molecular Weight: 797.99 g/mol
• Exact Mass: 797.37
• IUPAC Name: dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate
• SMILES: CCCCCC1CCC(c2ccc(C(=O)Nc3ccc(-c4ccc5c6c(c(C(=O)OC)c(C(=O)OC)c5c4)C=CC(c4ccccc4)(c4ccccc4)O6)cc3)cc2)CC1
• InChI: InChI=1S/C53H51NO6/c1-4-5-8-13-35-18-20-36(21-19-35)37-22-24-39(25-23-37)50(55)54-43-29-26-38(27-30-43)40-28-31-44-46(34-40)48(52(57)59-3)47(51(56)58-2)45-32-33-53(60-49(44)45,41-14-9-6-10-15-41)42-16-11-7-12-17-42/h6-7,9-12,14-17,22-36H,4-5,8,13,18-21H2,1-3H3,(H,54,55)
• InChIKey: YAJCFOKGPGGCCY-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.99
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate?

The IUPAC name of dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate (CID 90407215) is dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate.

What is the SMILES notation for dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate?

The canonical SMILES for dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate is CCCCCC1CCC(c2ccc(C(=O)Nc3ccc(-c4ccc5c6c(c(C(=O)OC)c(C(=O)OC)c5c4)C=CC(c4ccccc4)(c4ccccc4)O6)cc3)cc2)CC1.

What is the InChIKey of dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate?

The InChIKey is YAJCFOKGPGGCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51NO6/c1-4-5-8-13-35-18-20-36(21-19-35)37-22-24-39(25-23-37)50(55)54-43-29-26-38(27-30-43)40-28-31-44-46(34-40)48(52(57)59-3)47(51(56)58-2)45-32-33-53(60-49(44)45,41-14-9-6-10-15-41)42-16-11-7-12-17-42/h6-7,9-12,14-17,22-36H,4-5,8,13,18-21H2,1-3H3,(H,54,55).

What are the key properties of dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate?

dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate has a molecular weight of 797.99 g/mol, XLogP of 12.54, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate is sourced from PubChem (CID 90407215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).