N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine

C46H45NS — CID 121422237

IUPACN-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine
SMILESC=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5cccc6c5sc5ccccc56)cc2)(C4)C3)cc1
InChIInChI=1S/C46H45NS/c1-3-5-9-33-16-22-38(23-17-33)47(42-12-8-11-41-40-10-6-7-13-43(40)48-44(41)42)39-24-20-37(21-25-39)46-29-34-26-35(30-46)28-45(27-34,31-46)36-18-14-32(4-2)15-19-36/h4,6-8,10-25,34-35H,2-3,5,9,26-31H2,1H3
InChIKeyYWDOEYQFBGTXRF-UHFFFAOYSA-N
MW643.94 g/mol
LogP13.30
Rot. Bonds9

About N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine

N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine (PubChem CID 121422237) has the molecular formula C46H45NS and a molecular weight of 643.94 g/mol. Its IUPAC name is N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine
PubChem CID121422237
Molecular FormulaC46H45NS
Molecular Weight643.94 g/mol
Exact Mass643.33
IUPAC NameN-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine
SMILESC=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5cccc6c5sc5ccccc56)cc2)(C4)C3)cc1
InChIInChI=1S/C46H45NS/c1-3-5-9-33-16-22-38(23-17-33)47(42-12-8-11-41-40-10-6-7-13-43(40)48-44(41)42)39-24-20-37(21-25-39)46-29-34-26-35(30-46)28-45(27-34,31-46)36-18-14-32(4-2)15-19-36/h4,6-8,10-25,34-35H,2-3,5,9,26-31H2,1H3
InChIKeyYWDOEYQFBGTXRF-UHFFFAOYSA-N
XLogP13.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.94
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
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
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
4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline
CID 121422368
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
N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline
CID 121422358
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
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
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
8-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-8-N-(4-methylphenyl)dibenzofuran-2,8-diamine
CID 121422303
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-[4-[4-[4-(1-adamantyl)phenyl]phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-amine;N-[4-[2-[4-(1-adamantyl)phenyl]phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;N-[4-[4-[4-(1-adamantyl)phenyl]phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;N-[4-[4-[4-(1-adamantyl)phenyl]phenyl]phenyl]-9,9-dimethyl-N-[4-(4-trimethylsilylphenyl)phenyl]fluoren-2-amine
CID 158602462

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine?
The IUPAC name of N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine (CID 121422237) is N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine?
The canonical SMILES for N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine is C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5cccc6c5sc5ccccc56)cc2)(C4)C3)cc1.
What is the InChIKey of N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine?
The InChIKey is YWDOEYQFBGTXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45NS/c1-3-5-9-33-16-22-38(23-17-33)47(42-12-8-11-41-40-10-6-7-13-43(40)48-44(41)42)39-24-20-37(21-25-39)46-29-34-26-35(30-46)28-45(27-34,31-46)36-18-14-32(4-2)15-19-36/h4,6-8,10-25,34-35H,2-3,5,9,26-31H2,1H3.
What are the key properties of N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine?
N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine has a molecular weight of 643.94 g/mol, XLogP of 13.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 121422237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).