3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one

C52H50Br2Cl2N4O2 — CID 15596754

IUPAC3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one
SMILESO=C1OC(C=C(c2ccc(N3CCCC3)cc2)c2ccc(N3CCCC3)cc2)(C=C(c2ccc(N3CCCC3)cc2)c2ccc(N3CCCC3)cc2)c2c(Br)c(Cl)c(Cl)c(Br)c21
InChIInChI=1S/C52H50Br2Cl2N4O2/c53-47-45-46(48(54)50(56)49(47)55)52(62-51(45)61,33-43(35-9-17-39(18-10-35)57-25-1-2-26-57)36-11-19-40(20-12-36)58-27-3-4-28-58)34-44(37-13-21-41(22-14-37)59-29-5-6-30-59)38-15-23-42(24-16-38)60-31-7-8-32-60/h9-24,33-34H,1-8,25-32H2
InChIKeyMRRDFVUWBQDYMH-UHFFFAOYSA-N
MW993.71 g/mol
LogP13.55
Rot. Bonds10

About 3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one

3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one (PubChem CID 15596754) has the molecular formula C52H50Br2Cl2N4O2 and a molecular weight of 993.71 g/mol. Its IUPAC name is 3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one
PubChem CID15596754
Molecular FormulaC52H50Br2Cl2N4O2
Molecular Weight993.71 g/mol
Exact Mass990.17
IUPAC Name3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one
SMILESO=C1OC(C=C(c2ccc(N3CCCC3)cc2)c2ccc(N3CCCC3)cc2)(C=C(c2ccc(N3CCCC3)cc2)c2ccc(N3CCCC3)cc2)c2c(Br)c(Cl)c(Cl)c(Br)c21
InChIInChI=1S/C52H50Br2Cl2N4O2/c53-47-45-46(48(54)50(56)49(47)55)52(62-51(45)61,33-43(35-9-17-39(18-10-35)57-25-1-2-26-57)36-11-19-40(20-12-36)58-27-3-4-28-58)34-44(37-13-21-41(22-14-37)59-29-5-6-30-59)38-15-23-42(24-16-38)60-31-7-8-32-60/h9-24,33-34H,1-8,25-32H2
InChIKeyMRRDFVUWBQDYMH-UHFFFAOYSA-N
XLogP13.55
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.71
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one?
The IUPAC name of 3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one (CID 15596754) is 3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one is O=C1OC(C=C(c2ccc(N3CCCC3)cc2)c2ccc(N3CCCC3)cc2)(C=C(c2ccc(N3CCCC3)cc2)c2ccc(N3CCCC3)cc2)c2c(Br)c(Cl)c(Cl)c(Br)c21.
What is the InChIKey of 3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one?
The InChIKey is MRRDFVUWBQDYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50Br2Cl2N4O2/c53-47-45-46(48(54)50(56)49(47)55)52(62-51(45)61,33-43(35-9-17-39(18-10-35)57-25-1-2-26-57)36-11-19-40(20-12-36)58-27-3-4-28-58)34-44(37-13-21-41(22-14-37)59-29-5-6-30-59)38-15-23-42(24-16-38)60-31-7-8-32-60/h9-24,33-34H,1-8,25-32H2.
What are the key properties of 3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one?
3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one has a molecular weight of 993.71 g/mol, XLogP of 13.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[2,2-bis(4-pyrrolidin-1-ylphenyl)ethenyl]-4,7-dibromo-5,6-dichloro-2-benzofuran-1-one is sourced from PubChem (CID 15596754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).