methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate

C56H42N2O4 — CID 88569869

About methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate

methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate (PubChem CID 88569869) has the molecular formula C56H42N2O4 and a molecular weight of 806.96 g/mol. Its IUPAC name is methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate
• PubChem CID: 88569869
• Molecular Formula: C56H42N2O4
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.31
• IUPAC Name: methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(-c2c3ccccc3c(-c3ccc(CC(=O)OC)cc3)c3cc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc23)cc1
• InChI: InChI=1S/C56H42N2O4/c1-61-53(59)34-37-20-24-39(25-21-37)55-47-16-6-7-17-48(47)56(40-26-22-38(23-27-40)35-54(60)62-2)50-36-44(32-33-49(50)55)57(41-12-4-3-5-13-41)42-28-30-43(31-29-42)58-51-18-10-8-14-45(51)46-15-9-11-19-52(46)58/h3-33,36H,34-35H2,1-2H3
• InChIKey: ICZPIQGYNLHKLZ-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate (CID 88569869) is methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2c3ccccc3c(-c3ccc(CC(=O)OC)cc3)c3cc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc23)cc1.

What is the InChIKey of methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate?

The InChIKey is ICZPIQGYNLHKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N2O4/c1-61-53(59)34-37-20-24-39(25-21-37)55-47-16-6-7-17-48(47)56(40-26-22-38(23-27-40)35-54(60)62-2)50-36-44(32-33-49(50)55)57(41-12-4-3-5-13-41)42-28-30-43(31-29-42)58-51-18-10-8-14-45(51)46-15-9-11-19-52(46)58/h3-33,36H,34-35H2,1-2H3.

What are the key properties of methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate?

methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate has a molecular weight of 806.96 g/mol, XLogP of 13.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-[4-(2-methoxy-2-oxoethyl)phenyl]anthracen-9-yl]phenyl]acetate is sourced from PubChem (CID 88569869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).