diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate

C57H51NO4 — CID 167199807

About diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate

diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate (PubChem CID 167199807) has the molecular formula C57H51NO4 and a molecular weight of 814.04 g/mol. Its IUPAC name is diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate
• PubChem CID: 167199807
• Molecular Formula: C57H51NO4
• Molecular Weight: 814.04 g/mol
• Exact Mass: 813.38
• IUPAC Name: diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate
• SMILES: C/C=C\C(=C/C)c1ccc(N(c2ccc(-c3ccccc3-c3cc(C(=O)OCC)c(-c4ccccc4)cc3C(=O)OCC)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
• InChI: InChI=1S/C57H51NO4/c1-7-18-38(8-2)39-25-29-42(30-26-39)58(44-33-34-48-47-23-16-17-24-53(47)57(5,6)54(48)35-44)43-31-27-41(28-32-43)45-21-14-15-22-46(45)50-37-51(55(59)61-9-3)49(40-19-12-11-13-20-40)36-52(50)56(60)62-10-4/h7-8,11-37H,9-10H2,1-6H3/b18-7-,38-8+
• InChIKey: BQJANOXILYCDBJ-IGIMZTCJSA-N
• XLogP: 14.80
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.04
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate?

The IUPAC name of diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate (CID 167199807) is diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate.

What is the SMILES notation for diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate?

The canonical SMILES for diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate is C/C=C\C(=C/C)c1ccc(N(c2ccc(-c3ccccc3-c3cc(C(=O)OCC)c(-c4ccccc4)cc3C(=O)OCC)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.

What is the InChIKey of diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate?

The InChIKey is BQJANOXILYCDBJ-IGIMZTCJSA-N. The full InChI is InChI=1S/C57H51NO4/c1-7-18-38(8-2)39-25-29-42(30-26-39)58(44-33-34-48-47-23-16-17-24-53(47)57(5,6)54(48)35-44)43-31-27-41(28-32-43)45-21-14-15-22-46(45)50-37-51(55(59)61-9-3)49(40-19-12-11-13-20-40)36-52(50)56(60)62-10-4/h7-8,11-37H,9-10H2,1-6H3/b18-7-,38-8+.

What are the key properties of diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate?

diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate has a molecular weight of 814.04 g/mol, XLogP of 14.80, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 167199807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).