4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline

C64H54N2OS — CID 58536360

IUPAC4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline
SMILESC=C/C=C(\C=C)N(c1ccc(/C(C=C)=C/C=C/N(c2ccccc2)c2ccccc2)cc1)c1ccc(-c2ccc3oc(=C/C)/c(=C\CC4C=CC(c5ccc(-c6ccccc6)s5)=CC4)c3c2)cc1
InChIInChI=1S/C64H54N2OS/c1-5-19-54(7-3)66(57-37-32-49(33-38-57)48(6-2)22-18-45-65(55-23-14-10-15-24-55)56-25-16-11-17-26-56)58-39-34-50(35-40-58)53-36-42-62-60(46-53)59(61(8-4)67-62)41-29-47-27-30-52(31-28-47)64-44-43-63(68-64)51-20-12-9-13-21-51/h5-27,30-47H,1-3,28-29H2,4H3/b45-18+,48-22+,54-19+,59-41-,61-8+
InChIKeyLCPCMYYVDSNCEJ-DSAISAFWSA-N
MW899.22 g/mol
LogP16.77
Rot. Bonds16

About 4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline

4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline (PubChem CID 58536360) has the molecular formula C64H54N2OS and a molecular weight of 899.22 g/mol. Its IUPAC name is 4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline.

Molecular Properties

Compound Name4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline
PubChem CID58536360
Molecular FormulaC64H54N2OS
Molecular Weight899.22 g/mol
Exact Mass898.40
IUPAC Name4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline
SMILESC=C/C=C(\C=C)N(c1ccc(/C(C=C)=C/C=C/N(c2ccccc2)c2ccccc2)cc1)c1ccc(-c2ccc3oc(=C/C)/c(=C\CC4C=CC(c5ccc(-c6ccccc6)s5)=CC4)c3c2)cc1
InChIInChI=1S/C64H54N2OS/c1-5-19-54(7-3)66(57-37-32-49(33-38-57)48(6-2)22-18-45-65(55-23-14-10-15-24-55)56-25-16-11-17-26-56)58-39-34-50(35-40-58)53-36-42-62-60(46-53)59(61(8-4)67-62)41-29-47-27-30-52(31-28-47)64-44-43-63(68-64)51-20-12-9-13-21-51/h5-27,30-47H,1-3,28-29H2,4H3/b45-18+,48-22+,54-19+,59-41-,61-8+
InChIKeyLCPCMYYVDSNCEJ-DSAISAFWSA-N
XLogP16.77
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.22
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline?
The IUPAC name of 4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline (CID 58536360) is 4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline.
What is the SMILES notation for 4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline?
The canonical SMILES for 4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline is C=C/C=C(\C=C)N(c1ccc(/C(C=C)=C/C=C/N(c2ccccc2)c2ccccc2)cc1)c1ccc(-c2ccc3oc(=C/C)/c(=C\CC4C=CC(c5ccc(-c6ccccc6)s5)=CC4)c3c2)cc1.
What is the InChIKey of 4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline?
The InChIKey is LCPCMYYVDSNCEJ-DSAISAFWSA-N. The full InChI is InChI=1S/C64H54N2OS/c1-5-19-54(7-3)66(57-37-32-49(33-38-57)48(6-2)22-18-45-65(55-23-14-10-15-24-55)56-25-16-11-17-26-56)58-39-34-50(35-40-58)53-36-42-62-60(46-53)59(61(8-4)67-62)41-29-47-27-30-52(31-28-47)64-44-43-63(68-64)51-20-12-9-13-21-51/h5-27,30-47H,1-3,28-29H2,4H3/b45-18+,48-22+,54-19+,59-41-,61-8+.
What are the key properties of 4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline?
4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline has a molecular weight of 899.22 g/mol, XLogP of 16.77, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline is sourced from PubChem (CID 58536360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).