3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene

C43H54 — CID 140726591

IUPAC3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene
SMILESC=Cc1ccc(C23CC4CC(C2)CC(c2ccc5c(c2)-c2ccccc2C5(CCCCCC)CCCCCC)(C4)C3)cc1
InChIInChI=1S/C43H54/c1-4-7-9-13-23-43(24-14-10-8-5-2)39-16-12-11-15-37(39)38-26-36(21-22-40(38)43)42-29-33-25-34(30-42)28-41(27-33,31-42)35-19-17-32(6-3)18-20-35/h6,11-12,15-22,26,33-34H,3-5,7-10,13-14,23-25,27-31H2,1-2H3
InChIKeyKUCGQOXUPHCFPO-UHFFFAOYSA-N
MW570.91 g/mol
LogP12.33
Rot. Bonds13

About 3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene

3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene (PubChem CID 140726591) has the molecular formula C43H54 and a molecular weight of 570.91 g/mol. Its IUPAC name is 3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene.

Molecular Properties

Compound Name3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene
PubChem CID140726591
Molecular FormulaC43H54
Molecular Weight570.91 g/mol
Exact Mass570.42
IUPAC Name3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene
SMILESC=Cc1ccc(C23CC4CC(C2)CC(c2ccc5c(c2)-c2ccccc2C5(CCCCCC)CCCCCC)(C4)C3)cc1
InChIInChI=1S/C43H54/c1-4-7-9-13-23-43(24-14-10-8-5-2)39-16-12-11-15-37(39)38-26-36(21-22-40(38)43)42-29-33-25-34(30-42)28-41(27-33,31-42)35-19-17-32(6-3)18-20-35/h6,11-12,15-22,26,33-34H,3-5,7-10,13-14,23-25,27-31H2,1-2H3
InChIKeyKUCGQOXUPHCFPO-UHFFFAOYSA-N
XLogP12.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.91
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine
CID 121422318
2-ethenyl-9,9-dihexylfluorene
CID 86189845
4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline;N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-6,9,9-trimethylfluoren-3-amine;N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9,9-dihexyl-N-(4-hexylphenyl)-7-methylfluoren-2-amine
CID 158645814
N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline
CID 121422358
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline
CID 121422368
N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine
CID 121422308
1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 91277770
3-bromo-9,9-dioctylfluorene
CID 139567905
3-[3-(3-ethenylphenyl)-1-adamantyl]-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine
CID 166049033
4-N-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]-4-N-(4-methylphenyl)-1-N,1-N-diphenylbenzene-1,4-diamine;4-N-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 160704392

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene?
The IUPAC name of 3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene (CID 140726591) is 3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene.
What is the SMILES notation for 3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene?
The canonical SMILES for 3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene is C=Cc1ccc(C23CC4CC(C2)CC(c2ccc5c(c2)-c2ccccc2C5(CCCCCC)CCCCCC)(C4)C3)cc1.
What is the InChIKey of 3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene?
The InChIKey is KUCGQOXUPHCFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54/c1-4-7-9-13-23-43(24-14-10-8-5-2)39-16-12-11-15-37(39)38-26-36(21-22-40(38)43)42-29-33-25-34(30-42)28-41(27-33,31-42)35-19-17-32(6-3)18-20-35/h6,11-12,15-22,26,33-34H,3-5,7-10,13-14,23-25,27-31H2,1-2H3.
What are the key properties of 3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene?
3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene has a molecular weight of 570.91 g/mol, XLogP of 12.33, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene is sourced from PubChem (CID 140726591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).