9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene

C39H42 — CID 122221081

IUPAC9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene
SMILESCCCCC1(CCCC)c2cc(/C=C/c3ccc(C)cc3)ccc2-c2ccc(/C=C/c3ccc(C)cc3)cc21
InChIInChI=1S/C39H42/c1-5-7-25-39(26-8-6-2)37-27-33(19-17-31-13-9-29(3)10-14-31)21-23-35(37)36-24-22-34(28-38(36)39)20-18-32-15-11-30(4)12-16-32/h9-24,27-28H,5-8,25-26H2,1-4H3/b19-17+,20-18+
InChIKeyRSAOQNBQHCMULS-XPWSMXQVSA-N
MW510.77 g/mol
LogP11.29
Rot. Bonds10

About 9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene

9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene (PubChem CID 122221081) has the molecular formula C39H42 and a molecular weight of 510.77 g/mol. Its IUPAC name is 9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene.

Molecular Properties

Compound Name9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene
PubChem CID122221081
Molecular FormulaC39H42
Molecular Weight510.77 g/mol
Exact Mass510.33
IUPAC Name9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene
SMILESCCCCC1(CCCC)c2cc(/C=C/c3ccc(C)cc3)ccc2-c2ccc(/C=C/c3ccc(C)cc3)cc21
InChIInChI=1S/C39H42/c1-5-7-25-39(26-8-6-2)37-27-33(19-17-31-13-9-29(3)10-14-31)21-23-35(37)36-24-22-34(28-38(36)39)20-18-32-15-11-30(4)12-16-32/h9-24,27-28H,5-8,25-26H2,1-4H3/b19-17+,20-18+
InChIKeyRSAOQNBQHCMULS-XPWSMXQVSA-N
XLogP11.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene
CID 59348469
9,9-dibutyl-7-[(E)-2-[4-[(E)-2-(9,9-dibutylfluoren-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 101407197
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-methyl-7-(2-methylhept-1-enyl)-9,9-dioctylfluorene
CID 59136630
2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene
CID 140686917
4-[(E)-2-[9,9-dihexyl-7-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]fluoren-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 102326993
7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde
CID 23624923
2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
CID 23594373
9-[4-[(E)-2-[7-[7-[7-[7-[7-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]ethenyl]phenyl]carbazole
CID 164784808
9,9-dibutyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 86165804
2-[4-[(E)-2-[7-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]-9,9-didecylfluoren-2-yl]ethenyl]phenyl]-1,3-benzothiazole
CID 101358200
4-[(E)-2-[9,9-di(nonyl)-7-octylsulfonylfluoren-2-yl]ethenyl]-N,N-bis[4-[(E)-2-[9,9-di(nonyl)-7-octylsulfonylfluoren-2-yl]ethenyl]phenyl]aniline
CID 139258639

Frequently Asked Questions

What is the IUPAC name of 9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene?
The IUPAC name of 9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene (CID 122221081) is 9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene.
What is the SMILES notation for 9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene?
The canonical SMILES for 9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene is CCCCC1(CCCC)c2cc(/C=C/c3ccc(C)cc3)ccc2-c2ccc(/C=C/c3ccc(C)cc3)cc21.
What is the InChIKey of 9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene?
The InChIKey is RSAOQNBQHCMULS-XPWSMXQVSA-N. The full InChI is InChI=1S/C39H42/c1-5-7-25-39(26-8-6-2)37-27-33(19-17-31-13-9-29(3)10-14-31)21-23-35(37)36-24-22-34(28-38(36)39)20-18-32-15-11-30(4)12-16-32/h9-24,27-28H,5-8,25-26H2,1-4H3/b19-17+,20-18+.
What are the key properties of 9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene?
9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene has a molecular weight of 510.77 g/mol, XLogP of 11.29, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene is sourced from PubChem (CID 122221081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).