4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one

C46H44Br4N2O2 — CID 88521463

IUPAC4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one
SMILESCCN(CC)c1ccc(/C(=C/C2(/C=C(\c3ccc(C)cc3)c3ccc(N(CC)CC)cc3)OC(=O)c3c(Br)c(Br)c(Br)c(Br)c32)c2ccc(C)cc2)cc1
InChIInChI=1S/C46H44Br4N2O2/c1-7-51(8-2)35-23-19-33(20-24-35)37(31-15-11-29(5)12-16-31)27-46(40-39(45(53)54-46)41(47)43(49)44(50)42(40)48)28-38(32-17-13-30(6)14-18-32)34-21-25-36(26-22-34)52(9-3)10-4/h11-28H,7-10H2,1-6H3/b37-27+,38-28+
InChIKeyLKSGFTWKYYFCEU-RIGUPBQNSA-N
MW976.49 g/mol
LogP13.68
Rot. Bonds12

About 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one

4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one (PubChem CID 88521463) has the molecular formula C46H44Br4N2O2 and a molecular weight of 976.49 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one
PubChem CID88521463
Molecular FormulaC46H44Br4N2O2
Molecular Weight976.49 g/mol
Exact Mass972.01
IUPAC Name4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one
SMILESCCN(CC)c1ccc(/C(=C/C2(/C=C(\c3ccc(C)cc3)c3ccc(N(CC)CC)cc3)OC(=O)c3c(Br)c(Br)c(Br)c(Br)c32)c2ccc(C)cc2)cc1
InChIInChI=1S/C46H44Br4N2O2/c1-7-51(8-2)35-23-19-33(20-24-35)37(31-15-11-29(5)12-16-31)27-46(40-39(45(53)54-46)41(47)43(49)44(50)42(40)48)28-38(32-17-13-30(6)14-18-32)34-21-25-36(26-22-34)52(9-3)10-4/h11-28H,7-10H2,1-6H3/b37-27+,38-28+
InChIKeyLKSGFTWKYYFCEU-RIGUPBQNSA-N
XLogP13.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.49
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one?
The IUPAC name of 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one (CID 88521463) is 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one.
What is the SMILES notation for 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one?
The canonical SMILES for 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one is CCN(CC)c1ccc(/C(=C/C2(/C=C(\c3ccc(C)cc3)c3ccc(N(CC)CC)cc3)OC(=O)c3c(Br)c(Br)c(Br)c(Br)c32)c2ccc(C)cc2)cc1.
What is the InChIKey of 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one?
The InChIKey is LKSGFTWKYYFCEU-RIGUPBQNSA-N. The full InChI is InChI=1S/C46H44Br4N2O2/c1-7-51(8-2)35-23-19-33(20-24-35)37(31-15-11-29(5)12-16-31)27-46(40-39(45(53)54-46)41(47)43(49)44(50)42(40)48)28-38(32-17-13-30(6)14-18-32)34-21-25-36(26-22-34)52(9-3)10-4/h11-28H,7-10H2,1-6H3/b37-27+,38-28+.
What are the key properties of 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one?
4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one has a molecular weight of 976.49 g/mol, XLogP of 13.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-3,3-bis[(E)-2-[4-(diethylamino)phenyl]-2-(4-methylphenyl)ethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 88521463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).