but-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene

C54H50N4 — CID 142304823

IUPACbut-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene
SMILESC=CC=C1C=c2c(c(=C/C=C)/c(=C\C)n2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)=c2ccccc2=C1C.CC=CC.Cc1ccccc1
InChIInChI=1S/C43H34N4.C7H8.C4H8/c1-5-17-32-28-39-40(36-26-15-14-25-35(36)29(32)4)37(18-6-2)38(7-3)47(39)34-24-16-23-33(27-34)43-45-41(30-19-10-8-11-20-30)44-42(46-43)31-21-12-9-13-22-31;1-7-5-3-2-4-6-7;1-3-4-2/h5-28H,1-2H2,3-4H3;2-6H,1H3;3-4H,1-2H3/b32-17?,37-18+,38-7+;;
InChIKeyNYVPTINJSYPZHR-CBQDRYTFSA-N
MW755.02 g/mol
LogP10.37
Rot. Bonds6

About but-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene

but-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene (PubChem CID 142304823) has the molecular formula C54H50N4 and a molecular weight of 755.02 g/mol. Its IUPAC name is but-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene.

Molecular Properties

Compound Namebut-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene
PubChem CID142304823
Molecular FormulaC54H50N4
Molecular Weight755.02 g/mol
Exact Mass754.40
IUPAC Namebut-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene
SMILESC=CC=C1C=c2c(c(=C/C=C)/c(=C\C)n2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)=c2ccccc2=C1C.CC=CC.Cc1ccccc1
InChIInChI=1S/C43H34N4.C7H8.C4H8/c1-5-17-32-28-39-40(36-26-15-14-25-35(36)29(32)4)37(18-6-2)38(7-3)47(39)34-24-16-23-33(27-34)43-45-41(30-19-10-8-11-20-30)44-42(46-43)31-21-12-9-13-22-31;1-7-5-3-2-4-6-7;1-3-4-2/h5-28H,1-2H2,3-4H3;2-6H,1H3;3-4H,1-2H3/b32-17?,37-18+,38-7+;;
InChIKeyNYVPTINJSYPZHR-CBQDRYTFSA-N
XLogP10.37
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.02
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene with MolForge

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Related Compounds

(2E,3Z)-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-methyldibenzofuran-2-yl]-2,3-di(ethylidene)-1-phenylindole
CID 156706562
2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 20652059
3,6-diphenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 153302022
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(3-phenylphenyl)benzimidazole
CID 155173937
2-[3-(3-methylphenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129263613
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 58511626
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144834616
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole
CID 138534156
2-(4-methylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 129023213
2-phenyl-9-(3-phenylphenyl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 155087458
2-(3-methylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 171058363
9-[3-[4-[4-(3-methylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 139356717

Frequently Asked Questions

What is the IUPAC name of but-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene?
The IUPAC name of but-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene (CID 142304823) is but-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene.
What is the SMILES notation for but-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene?
The canonical SMILES for but-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene is C=CC=C1C=c2c(c(=C/C=C)/c(=C\C)n2-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)=c2ccccc2=C1C.CC=CC.Cc1ccccc1.
What is the InChIKey of but-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene?
The InChIKey is NYVPTINJSYPZHR-CBQDRYTFSA-N. The full InChI is InChI=1S/C43H34N4.C7H8.C4H8/c1-5-17-32-28-39-40(36-26-15-14-25-35(36)29(32)4)37(18-6-2)38(7-3)47(39)34-24-16-23-33(27-34)43-45-41(30-19-10-8-11-20-30)44-42(46-43)31-21-12-9-13-22-31;1-7-5-3-2-4-6-7;1-3-4-2/h5-28H,1-2H2,3-4H3;2-6H,1H3;3-4H,1-2H3/b32-17?,37-18+,38-7+;;.
What are the key properties of but-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene?
but-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene has a molecular weight of 755.02 g/mol, XLogP of 10.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ene;(3Z,4E)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-ethylidene-9-methyl-3,8-bis(prop-2-enylidene)-5-azatricyclo[8.4.0.02,6]tetradeca-1,6,9,11,13-pentaene;toluene is sourced from PubChem (CID 142304823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).