9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane

C34H38 — CID 142828430

IUPAC9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane
SMILESC=C/C=c1/c(/C=C/C=C/c2ccc3c(C)c4ccccc4c(C)c3c2)cccc1=C.CC.CC
InChIInChI=1S/C30H26.2C2H6/c1-5-11-26-21(2)12-10-15-25(26)14-7-6-13-24-18-19-29-22(3)27-16-8-9-17-28(27)23(4)30(29)20-24;2*1-2/h5-20H,1-2H2,3-4H3;2*1-2H3/b13-6+,14-7+,26-11+;;
InChIKeyYEDKMYAUJPVEPK-JCKNZBISSA-N
MW446.68 g/mol
LogP8.77
Rot. Bonds4

About 9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane

9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane (PubChem CID 142828430) has the molecular formula C34H38 and a molecular weight of 446.68 g/mol. Its IUPAC name is 9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane.

Molecular Properties

Compound Name9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane
PubChem CID142828430
Molecular FormulaC34H38
Molecular Weight446.68 g/mol
Exact Mass446.30
IUPAC Name9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane
SMILESC=C/C=c1/c(/C=C/C=C/c2ccc3c(C)c4ccccc4c(C)c3c2)cccc1=C.CC.CC
InChIInChI=1S/C30H26.2C2H6/c1-5-11-26-21(2)12-10-15-25(26)14-7-6-13-24-18-19-29-22(3)27-16-8-9-17-28(27)23(4)30(29)20-24;2*1-2/h5-20H,1-2H2,3-4H3;2*1-2H3/b13-6+,14-7+,26-11+;;
InChIKeyYEDKMYAUJPVEPK-JCKNZBISSA-N
XLogP8.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane with MolForge

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Related Compounds

(1E)-5-methyl-2-methylidene-1-prop-2-enylidenenaphthalene
CID 143232097
1,2,3,4-tetramethyl-6-(2-phenylethenyl)naphthalene
CID 173240821
9,10-dimethylanthracene-2-carbaldehyde
CID 135149055
9,10-dimethyl-2,7-bis(2-phenylethenyl)phenanthrene
CID 76563716
ethane;(4E)-2-methyl-3-methylidene-1-[(Z)-prop-1-enyl]-4-prop-2-enylidenenaphthalene
CID 145120170
(4E)-2-methyl-3-methylidene-1-[(Z)-prop-1-enyl]-4-prop-2-enylidenenaphthalene
CID 145120171
ethane;2,3,9,10-tetramethylanthracene
CID 143843330
10-methyl-3-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 89242594
9-[(1Z)-buta-1,3-dienyl]-10-methyl-2-prop-1-en-2-ylphenanthrene
CID 143761267
1-[(1Z)-buta-1,3-dienyl]-3-methylbenzene
CID 129406214
4-[(1Z,3Z)-hexa-1,3,5-trienyl]-2-methyl-1-(2-methylphenyl)benzene
CID 145204136
(10E)-9-methylidene-10-prop-2-enylidenephenanthrene
CID 145283631

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane?
The IUPAC name of 9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane (CID 142828430) is 9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane.
What is the SMILES notation for 9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane?
The canonical SMILES for 9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane is C=C/C=c1/c(/C=C/C=C/c2ccc3c(C)c4ccccc4c(C)c3c2)cccc1=C.CC.CC.
What is the InChIKey of 9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane?
The InChIKey is YEDKMYAUJPVEPK-JCKNZBISSA-N. The full InChI is InChI=1S/C30H26.2C2H6/c1-5-11-26-21(2)12-10-15-25(26)14-7-6-13-24-18-19-29-22(3)27-16-8-9-17-28(27)23(4)30(29)20-24;2*1-2/h5-20H,1-2H2,3-4H3;2*1-2H3/b13-6+,14-7+,26-11+;;.
What are the key properties of 9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane?
9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane has a molecular weight of 446.68 g/mol, XLogP of 8.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethyl-2-[(1E,3E)-4-[(6E)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]anthracene;ethane is sourced from PubChem (CID 142828430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).