N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine

C76H62N2S — CID 139418446

IUPACN-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine
SMILESC=C(/C=C(\N=C(/C)c1cccc(C)c1-c1cc(-c2ccc3sc4ccc(-c5ccc(C)c(-c6c(C)cccc6/C(C)=N/C(=C\C(=C)c6ccccc6)c6ccccc6)c5)cc4c3c2)ccc1C)c1ccccc1)c1ccccc1
InChIInChI=1S/C76H62N2S/c1-49-35-37-61(45-67(49)75-51(3)23-21-33-65(75)55(7)77-71(59-29-17-11-18-30-59)43-53(5)57-25-13-9-14-26-57)63-39-41-73-69(47-63)70-48-64(40-42-74(70)79-73)62-38-36-50(2)68(46-62)76-52(4)24-22-34-66(76)56(8)78-72(60-31-19-12-20-32-60)44-54(6)58-27-15-10-16-28-58/h9-48H,5-6H2,1-4,7-8H3/b71-43-,72-44-,77-55+,78-56+
InChIKeyICIAIRQQXDYZLR-WJKNECNKSA-N
MW1035.41 g/mol
LogP21.08
Rot. Bonds14

About N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine

N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine (PubChem CID 139418446) has the molecular formula C76H62N2S and a molecular weight of 1035.41 g/mol. Its IUPAC name is N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine.

Molecular Properties

Compound NameN-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine
PubChem CID139418446
Molecular FormulaC76H62N2S
Molecular Weight1035.41 g/mol
Exact Mass1034.46
IUPAC NameN-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine
SMILESC=C(/C=C(\N=C(/C)c1cccc(C)c1-c1cc(-c2ccc3sc4ccc(-c5ccc(C)c(-c6c(C)cccc6/C(C)=N/C(=C\C(=C)c6ccccc6)c6ccccc6)c5)cc4c3c2)ccc1C)c1ccccc1)c1ccccc1
InChIInChI=1S/C76H62N2S/c1-49-35-37-61(45-67(49)75-51(3)23-21-33-65(75)55(7)77-71(59-29-17-11-18-30-59)43-53(5)57-25-13-9-14-26-57)63-39-41-73-69(47-63)70-48-64(40-42-74(70)79-73)62-38-36-50(2)68(46-62)76-52(4)24-22-34-66(76)56(8)78-72(60-31-19-12-20-32-60)44-54(6)58-27-15-10-16-28-58/h9-48H,5-6H2,1-4,7-8H3/b71-43-,72-44-,77-55+,78-56+
InChIKeyICIAIRQQXDYZLR-WJKNECNKSA-N
XLogP21.08
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.41
LogP ≤ 521.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine with MolForge

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Related Compounds

1-[3-(4-methylphenyl)phenyl]-N-[(1Z)-3-(4-methylphenyl)-1-phenylbuta-1,3-dienyl]ethanimine
CID 144588515
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
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
ethene;methane;1-methyl-2-[2-methyl-5-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-3-prop-1-en-2-ylbenzene;(2Z,4Z,6E)-octa-2,4,6-triene;prop-1-en-2-ylbenzene;toluene
CID 145007178
N-benzyl-1-phenylethanimine;N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[6-[6-[4-methyl-3-[6-methyl-2-[1-(methylideneamino)ethenyl]cyclohexa-1,5-dien-1-yl]phenyl]-9H-fluoren-3-yl]-9-phenylcarbazol-4-yl]ethanimine;ethane;toluene
CID 144956022
N'-[1-(8-methyldibenzothiophen-1-yl)ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide;4-methyl-9H-fluorene;1-methyl-4-phenylbenzene
CID 145007171
N'-[1-(3-dibenzothiophen-1-ylphenyl)ethenyl]-N-[1-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]ethylidene]benzenecarboximidamide
CID 163620186
9-[3,5-bis(3-phenylphenyl)phenyl]-3-[4-methyl-3-(2-methylphenyl)phenyl]carbazole;1-[2-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-3-methylphenyl]-N-(1-phenylethenyl)ethanimine;ethane;2-methylprop-1-ene
CID 145016917
2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 130440062
(E)-3-dibenzothiophen-1-yl-1-phenyl-N-prop-1-en-2-ylbut-2-en-1-imine
CID 145017001
N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[4-[4-[3-(2-ethylphenyl)-4-methylsulfanylphenyl]phenoxy]phenyl]ethanimine
CID 146506301
acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene
CID 145465538

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine?
The IUPAC name of N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine (CID 139418446) is N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine.
What is the SMILES notation for N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine?
The canonical SMILES for N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine is C=C(/C=C(\N=C(/C)c1cccc(C)c1-c1cc(-c2ccc3sc4ccc(-c5ccc(C)c(-c6c(C)cccc6/C(C)=N/C(=C\C(=C)c6ccccc6)c6ccccc6)c5)cc4c3c2)ccc1C)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine?
The InChIKey is ICIAIRQQXDYZLR-WJKNECNKSA-N. The full InChI is InChI=1S/C76H62N2S/c1-49-35-37-61(45-67(49)75-51(3)23-21-33-65(75)55(7)77-71(59-29-17-11-18-30-59)43-53(5)57-25-13-9-14-26-57)63-39-41-73-69(47-63)70-48-64(40-42-74(70)79-73)62-38-36-50(2)68(46-62)76-52(4)24-22-34-66(76)56(8)78-72(60-31-19-12-20-32-60)44-54(6)58-27-15-10-16-28-58/h9-48H,5-6H2,1-4,7-8H3/b71-43-,72-44-,77-55+,78-56+.
What are the key properties of N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine?
N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine has a molecular weight of 1035.41 g/mol, XLogP of 21.08, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-1-[2-[5-[8-[3-[2-[N-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-C-methylcarbonimidoyl]-6-methylphenyl]-4-methylphenyl]dibenzothiophen-2-yl]-2-methylphenyl]-3-methylphenyl]ethanimine is sourced from PubChem (CID 139418446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).