3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one

C46H51N5O2 — CID 21299061

IUPAC3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one
SMILESCN(C)c1ccc(C(=CC2(C=C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)OC(=O)c3ccc(N(C)C)cc32)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C46H51N5O2/c1-47(2)36-19-11-32(12-20-36)42(33-13-21-37(22-14-33)48(3)4)30-46(44-29-40(51(9)10)27-28-41(44)45(52)53-46)31-43(34-15-23-38(24-16-34)49(5)6)35-17-25-39(26-18-35)50(7)8/h11-31H,1-10H3
InChIKeyGOFDYEWYZMDCMO-UHFFFAOYSA-N
MW705.95 g/mol
LogP8.65
Rot. Bonds11

About 3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one

3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one (PubChem CID 21299061) has the molecular formula C46H51N5O2 and a molecular weight of 705.95 g/mol. Its IUPAC name is 3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one
PubChem CID21299061
Molecular FormulaC46H51N5O2
Molecular Weight705.95 g/mol
Exact Mass705.40
IUPAC Name3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one
SMILESCN(C)c1ccc(C(=CC2(C=C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)OC(=O)c3ccc(N(C)C)cc32)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C46H51N5O2/c1-47(2)36-19-11-32(12-20-36)42(33-13-21-37(22-14-33)48(3)4)30-46(44-29-40(51(9)10)27-28-41(44)45(52)53-46)31-43(34-15-23-38(24-16-34)49(5)6)35-17-25-39(26-18-35)50(7)8/h11-31H,1-10H3
InChIKeyGOFDYEWYZMDCMO-UHFFFAOYSA-N
XLogP8.65
TPSA42.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.95
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one?
The IUPAC name of 3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one (CID 21299061) is 3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one is CN(C)c1ccc(C(=CC2(C=C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)OC(=O)c3ccc(N(C)C)cc32)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one?
The InChIKey is GOFDYEWYZMDCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N5O2/c1-47(2)36-19-11-32(12-20-36)42(33-13-21-37(22-14-33)48(3)4)30-46(44-29-40(51(9)10)27-28-41(44)45(52)53-46)31-43(34-15-23-38(24-16-34)49(5)6)35-17-25-39(26-18-35)50(7)8/h11-31H,1-10H3.
What are the key properties of 3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one?
3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one has a molecular weight of 705.95 g/mol, XLogP of 8.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[2,2-bis[4-(dimethylamino)phenyl]ethenyl]-5-(dimethylamino)-2-benzofuran-1-one is sourced from PubChem (CID 21299061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).