6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene

C51H48 — CID 143808939

IUPAC6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene
SMILESC=C.C=CC=C.C=Cc1cc2cc(Cc3ccccc3)ccc2cc1/C=C1/C=CC=CC1.Cc1ccc2cc3cc4c(cc3cc2c1)C=CCC4
InChIInChI=1S/C26H22.C19H16.C4H6.C2H4/c1-2-23-18-26-17-22(15-20-9-5-3-6-10-20)13-14-24(26)19-25(23)16-21-11-7-4-8-12-21;1-13-6-7-16-11-18-9-14-4-2-3-5-15(14)10-19(18)12-17(16)8-13;1-3-4-2;1-2/h2-11,13-14,16-19H,1,12,15H2;3,5-12H,2,4H2,1H3;3-4H,1-2H2;1-2H2/b21-16-;;;
InChIKeyVOORUFNSQYBBBE-SFWKFGJHSA-N
MW660.94 g/mol
LogP14.39
Rot. Bonds5

About 6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene

6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene (PubChem CID 143808939) has the molecular formula C51H48 and a molecular weight of 660.94 g/mol. Its IUPAC name is 6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene.

Molecular Properties

Compound Name6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene
PubChem CID143808939
Molecular FormulaC51H48
Molecular Weight660.94 g/mol
Exact Mass660.38
IUPAC Name6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene
SMILESC=C.C=CC=C.C=Cc1cc2cc(Cc3ccccc3)ccc2cc1/C=C1/C=CC=CC1.Cc1ccc2cc3cc4c(cc3cc2c1)C=CCC4
InChIInChI=1S/C26H22.C19H16.C4H6.C2H4/c1-2-23-18-26-17-22(15-20-9-5-3-6-10-20)13-14-24(26)19-25(23)16-21-11-7-4-8-12-21;1-13-6-7-16-11-18-9-14-4-2-3-5-15(14)10-19(18)12-17(16)8-13;1-3-4-2;1-2/h2-11,13-14,16-19H,1,12,15H2;3,5-12H,2,4H2,1H3;3-4H,1-2H2;1-2H2/b21-16-;;;
InChIKeyVOORUFNSQYBBBE-SFWKFGJHSA-N
XLogP14.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene?
The IUPAC name of 6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene (CID 143808939) is 6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene.
What is the SMILES notation for 6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene?
The canonical SMILES for 6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene is C=C.C=CC=C.C=Cc1cc2cc(Cc3ccccc3)ccc2cc1/C=C1/C=CC=CC1.Cc1ccc2cc3cc4c(cc3cc2c1)C=CCC4.
What is the InChIKey of 6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene?
The InChIKey is VOORUFNSQYBBBE-SFWKFGJHSA-N. The full InChI is InChI=1S/C26H22.C19H16.C4H6.C2H4/c1-2-23-18-26-17-22(15-20-9-5-3-6-10-20)13-14-24(26)19-25(23)16-21-11-7-4-8-12-21;1-13-6-7-16-11-18-9-14-4-2-3-5-15(14)10-19(18)12-17(16)8-13;1-3-4-2;1-2/h2-11,13-14,16-19H,1,12,15H2;3,5-12H,2,4H2,1H3;3-4H,1-2H2;1-2H2/b21-16-;;;.
What are the key properties of 6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene?
6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene has a molecular weight of 660.94 g/mol, XLogP of 14.39, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-3-ethenylnaphthalene;buta-1,3-diene;ethene;8-methyl-1,2-dihydrotetracene is sourced from PubChem (CID 143808939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).