4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline

C67H72N2 — CID 58412071

IUPAC4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline
SMILESCc1cc2c(cc1CCCCCCCCc1ccc(N(c3ccccc3)c3ccccc3)cc1)-c1cc(CCCCCCCCc3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C)cc1C2
InChIInChI=1S/C67H72N2/c1-52-47-58-49-59-48-53(2)57(30-18-10-6-4-8-16-28-55-41-45-65(46-42-55)69(62-35-23-13-24-36-62)63-37-25-14-26-38-63)51-67(59)66(58)50-56(52)29-17-9-5-3-7-15-27-54-39-43-64(44-40-54)68(60-31-19-11-20-32-60)61-33-21-12-22-34-61/h11-14,19-26,31-48,50-51H,3-10,15-18,27-30,49H2,1-2H3
InChIKeyPUEBXSJGLSCJKE-UHFFFAOYSA-N
MW905.33 g/mol
LogP19.07
Rot. Bonds24

About 4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline

4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline (PubChem CID 58412071) has the molecular formula C67H72N2 and a molecular weight of 905.33 g/mol. Its IUPAC name is 4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline
PubChem CID58412071
Molecular FormulaC67H72N2
Molecular Weight905.33 g/mol
Exact Mass904.57
IUPAC Name4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline
SMILESCc1cc2c(cc1CCCCCCCCc1ccc(N(c3ccccc3)c3ccccc3)cc1)-c1cc(CCCCCCCCc3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C)cc1C2
InChIInChI=1S/C67H72N2/c1-52-47-58-49-59-48-53(2)57(30-18-10-6-4-8-16-28-55-41-45-65(46-42-55)69(62-35-23-13-24-36-62)63-37-25-14-26-38-63)51-67(59)66(58)50-56(52)29-17-9-5-3-7-15-27-54-39-43-64(44-40-54)68(60-31-19-11-20-32-60)61-33-21-12-22-34-61/h11-14,19-26,31-48,50-51H,3-10,15-18,27-30,49H2,1-2H3
InChIKeyPUEBXSJGLSCJKE-UHFFFAOYSA-N
XLogP19.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.33
LogP ≤ 519.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline with MolForge

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Related Compounds

4-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
9-(4-carbazol-9-ylphenyl)-3-[8-[6-[8-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]octyl]-2,7-dimethyl-9H-fluoren-3-yl]octyl]carbazole
CID 88855637
3-docosyl-9H-fluorene
CID 141425169
3-tricosyl-9H-fluorene
CID 141426174
3-hexyl-9H-fluorene
CID 141425158
3-methyl-4-[4-[2-methyl-4-[4-(4-methylphenyl)-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,5-dioctylphenyl]-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 177093097
N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 58251066
N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane
CID 160997290
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
1-N,4-N-diphenyl-1-N,4-N-bis(4-propylphenyl)benzene-1,4-diamine
CID 157362668

Frequently Asked Questions

What is the IUPAC name of 4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline?
The IUPAC name of 4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline (CID 58412071) is 4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline is Cc1cc2c(cc1CCCCCCCCc1ccc(N(c3ccccc3)c3ccccc3)cc1)-c1cc(CCCCCCCCc3ccc(N(c4ccccc4)c4ccccc4)cc3)c(C)cc1C2.
What is the InChIKey of 4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline?
The InChIKey is PUEBXSJGLSCJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H72N2/c1-52-47-58-49-59-48-53(2)57(30-18-10-6-4-8-16-28-55-41-45-65(46-42-55)69(62-35-23-13-24-36-62)63-37-25-14-26-38-63)51-67(59)66(58)50-56(52)29-17-9-5-3-7-15-27-54-39-43-64(44-40-54)68(60-31-19-11-20-32-60)61-33-21-12-22-34-61/h11-14,19-26,31-48,50-51H,3-10,15-18,27-30,49H2,1-2H3.
What are the key properties of 4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline?
4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline has a molecular weight of 905.33 g/mol, XLogP of 19.07, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline is sourced from PubChem (CID 58412071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).