2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine

C57H43NO — CID 89189187

IUPAC2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine
SMILESC=c1/c(=C(\C=C/C)c2cc3c(c(N(c4ccccc4)c4ccccc4)c2)OC2C=CC(c4ccc5ccc6cccc7ccc4c5c67)=CC32)ccc2cccc(CC)c12
InChIInChI=1S/C57H43NO/c1-4-14-47(46-29-25-38-16-12-15-37(5-2)54(38)36(46)3)43-34-51-50-33-42(48-30-26-41-24-23-39-17-13-18-40-27-31-49(48)56(41)55(39)40)28-32-53(50)59-57(51)52(35-43)58(44-19-8-6-9-20-44)45-21-10-7-11-22-45/h4,6-35,50,53H,3,5H2,1-2H3/b14-4-,47-46+
InChIKeyYYWMSLLZMRQNIM-UMNKRYMTSA-N
MW757.98 g/mol
LogP13.45
Rot. Bonds7

About 2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine

2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine (PubChem CID 89189187) has the molecular formula C57H43NO and a molecular weight of 757.98 g/mol. Its IUPAC name is 2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine.

Molecular Properties

Compound Name2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine
PubChem CID89189187
Molecular FormulaC57H43NO
Molecular Weight757.98 g/mol
Exact Mass757.33
IUPAC Name2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine
SMILESC=c1/c(=C(\C=C/C)c2cc3c(c(N(c4ccccc4)c4ccccc4)c2)OC2C=CC(c4ccc5ccc6cccc7ccc4c5c67)=CC32)ccc2cccc(CC)c12
InChIInChI=1S/C57H43NO/c1-4-14-47(46-29-25-38-16-12-15-37(5-2)54(38)36(46)3)43-34-51-50-33-42(48-30-26-41-24-23-39-17-13-18-40-27-31-49(48)56(41)55(39)40)28-32-53(50)59-57(51)52(35-43)58(44-19-8-6-9-20-44)45-21-10-7-11-22-45/h4,6-35,50,53H,3,5H2,1-2H3/b14-4-,47-46+
InChIKeyYYWMSLLZMRQNIM-UMNKRYMTSA-N
XLogP13.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.98
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine?
The IUPAC name of 2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine (CID 89189187) is 2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine.
What is the SMILES notation for 2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine?
The canonical SMILES for 2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine is C=c1/c(=C(\C=C/C)c2cc3c(c(N(c4ccccc4)c4ccccc4)c2)OC2C=CC(c4ccc5ccc6cccc7ccc4c5c67)=CC32)ccc2cccc(CC)c12.
What is the InChIKey of 2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine?
The InChIKey is YYWMSLLZMRQNIM-UMNKRYMTSA-N. The full InChI is InChI=1S/C57H43NO/c1-4-14-47(46-29-25-38-16-12-15-37(5-2)54(38)36(46)3)43-34-51-50-33-42(48-30-26-41-24-23-39-17-13-18-40-27-31-49(48)56(41)55(39)40)28-32-53(50)59-57(51)52(35-43)58(44-19-8-6-9-20-44)45-21-10-7-11-22-45/h4,6-35,50,53H,3,5H2,1-2H3/b14-4-,47-46+.
What are the key properties of 2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine?
2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine has a molecular weight of 757.98 g/mol, XLogP of 13.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,1E)-1-(8-ethyl-1-methylidenenaphthalen-2-ylidene)but-2-enyl]-N,N-diphenyl-8-pyren-1-yl-5a,9a-dihydrodibenzofuran-4-amine is sourced from PubChem (CID 89189187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).