N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine

C56H41NO — CID 155112395

IUPACN-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine
SMILESC=Cc1oc2c3c(ccc2c1/C=C\C)C1(c2ccccc2-c2cccc(-c4cccc(/C(C)=N/C(=C\C(=C)c5ccccc5)c5ccccc5)c4)c21)c1ccccc1-3
InChIInChI=1S/C56H41NO/c1-5-19-44-46-32-33-50-53(55(46)58-52(44)6-2)47-27-14-16-31-49(47)56(50)48-30-15-13-26-43(48)45-29-18-28-42(54(45)56)41-25-17-24-40(35-41)37(4)57-51(39-22-11-8-12-23-39)34-36(3)38-20-9-7-10-21-38/h5-35H,2-3H2,1,4H3/b19-5-,51-34-,57-37+
InChIKeyGVZVZGZECQRZRQ-GEZGRVHYSA-N
MW743.95 g/mol
LogP14.68
Rot. Bonds8

About N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine

N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine (PubChem CID 155112395) has the molecular formula C56H41NO and a molecular weight of 743.95 g/mol. Its IUPAC name is N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine.

Molecular Properties

Compound NameN-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine
PubChem CID155112395
Molecular FormulaC56H41NO
Molecular Weight743.95 g/mol
Exact Mass743.32
IUPAC NameN-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine
SMILESC=Cc1oc2c3c(ccc2c1/C=C\C)C1(c2ccccc2-c2cccc(-c4cccc(/C(C)=N/C(=C\C(=C)c5ccccc5)c5ccccc5)c4)c21)c1ccccc1-3
InChIInChI=1S/C56H41NO/c1-5-19-44-46-32-33-50-53(55(46)58-52(44)6-2)47-27-14-16-31-49(47)56(50)48-30-15-13-26-43(48)45-29-18-28-42(54(45)56)41-25-17-24-40(35-41)37(4)57-51(39-22-11-8-12-23-39)34-36(3)38-20-9-7-10-21-38/h5-35H,2-3H2,1,4H3/b19-5-,51-34-,57-37+
InChIKeyGVZVZGZECQRZRQ-GEZGRVHYSA-N
XLogP14.68
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.95
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine
CID 130292214
4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine
CID 144864318
1'-[(E)-prop-1-enyl]-9,9'-spirobi[fluorene]
CID 145110832
2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine
CID 122627082
2-(3-dibenzofuran-4-ylphenyl)-6-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142502845
N-[(1Z)-3-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]-5-(3-phenylphenyl)phenyl]-1-phenylbuta-1,3-dienyl]-1-phenylethanimine
CID 144969058
2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine
CID 123402236
2-[2-[2-ethenyl-3-[(Z)-prop-1-enyl]spiro[indene-1,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene]-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 135245202
7-ethenyl-1-[10-(3-phenylphenyl)anthracen-9-yl]-6-[(Z)-prop-1-enyl]dibenzofuran
CID 167085496
1-(4-chlorophenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
CID 130379579
3'-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-phenylphosphoryl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
CID 155112409
N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 144907086

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine?
The IUPAC name of N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine (CID 155112395) is N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine.
What is the SMILES notation for N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine?
The canonical SMILES for N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine is C=Cc1oc2c3c(ccc2c1/C=C\C)C1(c2ccccc2-c2cccc(-c4cccc(/C(C)=N/C(=C\C(=C)c5ccccc5)c5ccccc5)c4)c21)c1ccccc1-3.
What is the InChIKey of N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine?
The InChIKey is GVZVZGZECQRZRQ-GEZGRVHYSA-N. The full InChI is InChI=1S/C56H41NO/c1-5-19-44-46-32-33-50-53(55(46)58-52(44)6-2)47-27-14-16-31-49(47)56(50)48-30-15-13-26-43(48)45-29-18-28-42(54(45)56)41-25-17-24-40(35-41)37(4)57-51(39-22-11-8-12-23-39)34-36(3)38-20-9-7-10-21-38/h5-35H,2-3H2,1,4H3/b19-5-,51-34-,57-37+.
What are the key properties of N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine?
N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine has a molecular weight of 743.95 g/mol, XLogP of 14.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[3-[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzofuran]-1-yl]phenyl]ethanimine is sourced from PubChem (CID 155112395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).