10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene

C42H36 — CID 145464669

IUPAC10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene
SMILESC=C/C=C\c1cc(-c2ccc(C3=c4ccccc4=C(C(=C)c4ccccc4/C=C\C)C4CC=CC=C34)cc2)ccc1C
InChIInChI=1S/C42H36/c1-5-7-15-34-28-35(23-22-29(34)3)31-24-26-33(27-25-31)42-39-20-12-10-18-37(39)41(38-19-11-13-21-40(38)42)30(4)36-17-9-8-16-32(36)14-6-2/h5-18,20-28,38H,1,4,19H2,2-3H3/b14-6-,15-7-
InChIKeyQMLVXMVCZLWPRW-LRSUZXNRSA-N
MW540.75 g/mol
LogP9.47
Rot. Bonds7

About 10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene

10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene (PubChem CID 145464669) has the molecular formula C42H36 and a molecular weight of 540.75 g/mol. Its IUPAC name is 10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene.

Molecular Properties

Compound Name10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene
PubChem CID145464669
Molecular FormulaC42H36
Molecular Weight540.75 g/mol
Exact Mass540.28
IUPAC Name10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene
SMILESC=C/C=C\c1cc(-c2ccc(C3=c4ccccc4=C(C(=C)c4ccccc4/C=C\C)C4CC=CC=C34)cc2)ccc1C
InChIInChI=1S/C42H36/c1-5-7-15-34-28-35(23-22-29(34)3)31-24-26-33(27-25-31)42-39-20-12-10-18-37(39)41(38-19-11-13-21-40(38)42)30(4)36-17-9-8-16-32(36)14-6-2/h5-18,20-28,38H,1,4,19H2,2-3H3/b14-6-,15-7-
InChIKeyQMLVXMVCZLWPRW-LRSUZXNRSA-N
XLogP9.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate
CID 166964946
2-methylprop-1-ene;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 144743897
2-methylbutane;1-[1-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)ethenyl]-2-[(Z)-prop-1-enyl]benzene
CID 163298369
N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-N-[4-(9-naphthalen-2-yl-4b,8a-dihydrocarbazol-3-yl)phenyl]-4-phenylaniline
CID 89176587
1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 167270471
8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]quinoline
CID 130358719
4-[4-[(E)-cyclohexa-2,4-dien-1-ylidene-(2-ethenylphenyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)benzene
CID 143283019
2-[(1E)-buta-1,3-dienyl]benzoic acid
CID 20520746
buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene
CID 143743719
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
2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran
CID 170032189
1-but-1-en-2-yl-2-prop-1-enylbenzene
CID 123904805

Frequently Asked Questions

What is the IUPAC name of 10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene?
The IUPAC name of 10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene (CID 145464669) is 10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene.
What is the SMILES notation for 10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene?
The canonical SMILES for 10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene is C=C/C=C\c1cc(-c2ccc(C3=c4ccccc4=C(C(=C)c4ccccc4/C=C\C)C4CC=CC=C34)cc2)ccc1C.
What is the InChIKey of 10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene?
The InChIKey is QMLVXMVCZLWPRW-LRSUZXNRSA-N. The full InChI is InChI=1S/C42H36/c1-5-7-15-34-28-35(23-22-29(34)3)31-24-26-33(27-25-31)42-39-20-12-10-18-37(39)41(38-19-11-13-21-40(38)42)30(4)36-17-9-8-16-32(36)14-6-2/h5-18,20-28,38H,1,4,19H2,2-3H3/b14-6-,15-7-.
What are the key properties of 10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene?
10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene has a molecular weight of 540.75 g/mol, XLogP of 9.47, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-9-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-1,9a-dihydroanthracene is sourced from PubChem (CID 145464669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).