4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one

C64H48Cl4N2O2 — CID 173362731

About 4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one

4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one (PubChem CID 173362731) has the molecular formula C64H48Cl4N2O2 and a molecular weight of 1018.91 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one
• PubChem CID: 173362731
• Molecular Formula: C64H48Cl4N2O2
• Molecular Weight: 1018.91 g/mol
• Exact Mass: 1016.25
• IUPAC Name: 4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one
• SMILES: O=C1OC(C=C(c2ccccc2)c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)(C=C(c2ccccc2)c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
• InChI: InChI=1S/C64H48Cl4N2O2/c65-59-57-58(60(66)62(68)61(59)67)64(72-63(57)71,39-55(49-27-15-5-16-28-49)51-31-35-53(36-32-51)69(41-45-19-7-1-8-20-45)42-46-21-9-2-10-22-46)40-56(50-29-17-6-18-30-50)52-33-37-54(38-34-52)70(43-47-23-11-3-12-24-47)44-48-25-13-4-14-26-48/h1-40H,41-44H2
• InChIKey: KKNSNEBRVDQZDG-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.91
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one?

The IUPAC name of 4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one (CID 173362731) is 4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one.

What is the SMILES notation for 4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one?

The canonical SMILES for 4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one is O=C1OC(C=C(c2ccccc2)c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)(C=C(c2ccccc2)c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.

What is the InChIKey of 4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one?

The InChIKey is KKNSNEBRVDQZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48Cl4N2O2/c65-59-57-58(60(66)62(68)61(59)67)64(72-63(57)71,39-55(49-27-15-5-16-28-49)51-31-35-53(36-32-51)69(41-45-19-7-1-8-20-45)42-46-21-9-2-10-22-46)40-56(50-29-17-6-18-30-50)52-33-37-54(38-34-52)70(43-47-23-11-3-12-24-47)44-48-25-13-4-14-26-48/h1-40H,41-44H2.

What are the key properties of 4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one?

4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one has a molecular weight of 1018.91 g/mol, XLogP of 17.34, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 173362731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).