4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline

C55H55N — CID 121422368

IUPAC4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline
SMILESC=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5)cc2)(C4)C3)cc1
InChIInChI=1S/C55H55N/c1-5-7-10-39-15-24-46(25-16-39)56(47-26-17-42(18-27-47)43-19-30-50-49-11-8-9-12-51(49)53(3,4)52(50)32-43)48-28-22-45(23-29-48)55-35-40-31-41(36-55)34-54(33-40,37-55)44-20-13-38(6-2)14-21-44/h6,8-9,11-30,32,40-41H,2,5,7,10,31,33-37H2,1,3-4H3
InChIKeyQRJLOVHEBTZXEW-UHFFFAOYSA-N
MW730.05 g/mol
LogP14.90
Rot. Bonds10

About 4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline

4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline (PubChem CID 121422368) has the molecular formula C55H55N and a molecular weight of 730.05 g/mol. Its IUPAC name is 4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline.

Molecular Properties

Compound Name4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline
PubChem CID121422368
Molecular FormulaC55H55N
Molecular Weight730.05 g/mol
Exact Mass729.43
IUPAC Name4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline
SMILESC=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5)cc2)(C4)C3)cc1
InChIInChI=1S/C55H55N/c1-5-7-10-39-15-24-46(25-16-39)56(47-26-17-42(18-27-47)43-19-30-50-49-11-8-9-12-51(49)53(3,4)52(50)32-43)48-28-22-45(23-29-48)55-35-40-31-41(36-55)34-54(33-40,37-55)44-20-13-38(6-2)14-21-44/h6,8-9,11-30,32,40-41H,2,5,7,10,31,33-37H2,1,3-4H3
InChIKeyQRJLOVHEBTZXEW-UHFFFAOYSA-N
XLogP14.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.05
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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
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
2-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-N-(4-butylphenyl)-7-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9,9-dimethyl-2-N-(4-methylphenyl)fluorene-2,7-diamine;2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9,9-dimethyl-7-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine;2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9,9-dimethyl-7-N,7-N-diphenylfluorene-2,7-diamine
CID 159329228
4-N-(4-butylphenyl)-4-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-1-N-(4-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 121422256
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
N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 121422366
N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-3,5-dimethyl-N-(4-methylphenyl)aniline;N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine
CID 158076196
N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline
CID 121422358
8-N-(4-butylphenyl)-8-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-2-N,2-N-bis(4-methylphenyl)dibenzofuran-2,8-diamine
CID 121422301
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine
CID 138690422
4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]-N-[4-[4-[4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]-N-[4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]phenyl]anilino]phenyl]phenyl]-N-[4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]phenyl]aniline
CID 58876409
N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine
CID 121422318

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline?
The IUPAC name of 4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline (CID 121422368) is 4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline.
What is the SMILES notation for 4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline?
The canonical SMILES for 4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline is C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5)cc2)(C4)C3)cc1.
What is the InChIKey of 4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline?
The InChIKey is QRJLOVHEBTZXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55N/c1-5-7-10-39-15-24-46(25-16-39)56(47-26-17-42(18-27-47)43-19-30-50-49-11-8-9-12-51(49)53(3,4)52(50)32-43)48-28-22-45(23-29-48)55-35-40-31-41(36-55)34-54(33-40,37-55)44-20-13-38(6-2)14-21-44/h6,8-9,11-30,32,40-41H,2,5,7,10,31,33-37H2,1,3-4H3.
What are the key properties of 4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline?
4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline has a molecular weight of 730.05 g/mol, XLogP of 14.90, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline is sourced from PubChem (CID 121422368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).