4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline

C42H41NS — CID 153392984

IUPAC4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline
SMILESCCCCC1(CCCC)c2cc(C#CSC)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21
InChIInChI=1S/C42H41NS/c1-4-6-27-42(28-7-5-2)40-30-32(26-29-44-3)18-24-38(40)39-25-21-34(31-41(39)42)33-19-22-37(23-20-33)43(35-14-10-8-11-15-35)36-16-12-9-13-17-36/h8-25,30-31H,4-7,27-28H2,1-3H3
InChIKeyQUTUBPWGUMOJCI-UHFFFAOYSA-N
MW591.86 g/mol
LogP12.14
Rot. Bonds10

About 4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline

4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline (PubChem CID 153392984) has the molecular formula C42H41NS and a molecular weight of 591.86 g/mol. Its IUPAC name is 4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline
PubChem CID153392984
Molecular FormulaC42H41NS
Molecular Weight591.86 g/mol
Exact Mass591.30
IUPAC Name4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline
SMILESCCCCC1(CCCC)c2cc(C#CSC)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21
InChIInChI=1S/C42H41NS/c1-4-6-27-42(28-7-5-2)40-30-32(26-29-44-3)18-24-38(40)39-25-21-34(31-41(39)42)33-19-22-37(23-20-33)43(35-14-10-8-11-15-35)36-16-12-9-13-17-36/h8-25,30-31H,4-7,27-28H2,1-3H3
InChIKeyQUTUBPWGUMOJCI-UHFFFAOYSA-N
XLogP12.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.86
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid
CID 158391983
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline
CID 153392981
4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline
CID 140702285
4-[9-methyl-7-[4-(N-phenylanilino)phenyl]-9-undecylfluoren-2-yl]-N,N-diphenylaniline
CID 134594820
9,9-dibutyl-7-[9,9-dibutyl-7-[9,9-dibutyl-7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]fluoren-2-yl]fluoren-2-yl]-N,N-diphenylfluoren-2-amine
CID 102039010
7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine
CID 126629992
2-N-[7-[5-[7-[bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]amino]-9,9-dihexylfluoren-2-yl]-1,3,4-oxadiazol-2-yl]-9,9-dihexylfluoren-2-yl]-2-N-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-dihexyl-7-N,7-N-diphenylfluorene-2,7-diamine
CID 57384197

Frequently Asked Questions

What is the IUPAC name of 4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline (CID 153392984) is 4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline is CCCCC1(CCCC)c2cc(C#CSC)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.
What is the InChIKey of 4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline?
The InChIKey is QUTUBPWGUMOJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41NS/c1-4-6-27-42(28-7-5-2)40-30-32(26-29-44-3)18-24-38(40)39-25-21-34(31-41(39)42)33-19-22-37(23-20-33)43(35-14-10-8-11-15-35)36-16-12-9-13-17-36/h8-25,30-31H,4-7,27-28H2,1-3H3.
What are the key properties of 4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline?
4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline has a molecular weight of 591.86 g/mol, XLogP of 12.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 153392984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).