4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline

C58H70N2 — CID 164800970

IUPAC4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline
SMILESCCCCCCCCc1ccc(N(c2ccccc2)c2ccc(C3(c4ccc(N(c5ccccc5)c5ccc(CCCCCCCC)cc5)cc4)CCCCC3)cc2)cc1
InChIInChI=1S/C58H70N2/c1-3-5-7-9-11-16-24-48-30-38-54(39-31-48)59(52-26-18-13-19-27-52)56-42-34-50(35-43-56)58(46-22-15-23-47-58)51-36-44-57(45-37-51)60(53-28-20-14-21-29-53)55-40-32-49(33-41-55)25-17-12-10-8-6-4-2/h13-14,18-21,26-45H,3-12,15-17,22-25,46-47H2,1-2H3
InChIKeyOCHVVBCRZAPJEW-UHFFFAOYSA-N
MW795.21 g/mol
LogP17.68
Rot. Bonds22

About 4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline

4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline (PubChem CID 164800970) has the molecular formula C58H70N2 and a molecular weight of 795.21 g/mol. Its IUPAC name is 4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline
PubChem CID164800970
Molecular FormulaC58H70N2
Molecular Weight795.21 g/mol
Exact Mass794.55
IUPAC Name4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline
SMILESCCCCCCCCc1ccc(N(c2ccccc2)c2ccc(C3(c4ccc(N(c5ccccc5)c5ccc(CCCCCCCC)cc5)cc4)CCCCC3)cc2)cc1
InChIInChI=1S/C58H70N2/c1-3-5-7-9-11-16-24-48-30-38-54(39-31-48)59(52-26-18-13-19-27-52)56-42-34-50(35-43-56)58(46-22-15-23-47-58)51-36-44-57(45-37-51)60(53-28-20-14-21-29-53)55-40-32-49(33-41-55)25-17-12-10-8-6-4-2/h13-14,18-21,26-45H,3-12,15-17,22-25,46-47H2,1-2H3
InChIKeyOCHVVBCRZAPJEW-UHFFFAOYSA-N
XLogP17.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.21
LogP ≤ 517.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexyl-N-[4-(4-octylphenyl)phenyl]-N-[4-[1-[4-(N-[4-(4-octylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl]aniline
CID 164800977
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
4-octadecyl-N,N-diphenylaniline
CID 162035815
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 118901482
4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 76558986
4-hexyl-N-[4-[4-[1-[4-[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]phenyl]cyclopentyl]phenyl]phenyl]-N-(4-hexylphenyl)aniline;N-[4-[4-[3-[4-[4-[N-naphthalen-1-yl-3-[3-(2,3,4,5,6-pentamethylphenyl)phenyl]anilino]phenyl]phenyl]pentan-3-yl]phenyl]phenyl]-N-[3-[3-(2,3,4,5,6-pentamethylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 161143033
4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 134259379
[2-(4-octylphenyl)oxan-2-yl]silane
CID 123244691
4-[4-[4-[9-(4-octylphenyl)fluoren-9-yl]-N-[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]anilino]phenyl]-N,N-bis[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]aniline
CID 141098766
4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline
CID 87837292

Frequently Asked Questions

What is the IUPAC name of 4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline?
The IUPAC name of 4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline (CID 164800970) is 4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline is CCCCCCCCc1ccc(N(c2ccccc2)c2ccc(C3(c4ccc(N(c5ccccc5)c5ccc(CCCCCCCC)cc5)cc4)CCCCC3)cc2)cc1.
What is the InChIKey of 4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline?
The InChIKey is OCHVVBCRZAPJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N2/c1-3-5-7-9-11-16-24-48-30-38-54(39-31-48)59(52-26-18-13-19-27-52)56-42-34-50(35-43-56)58(46-22-15-23-47-58)51-36-44-57(45-37-51)60(53-28-20-14-21-29-53)55-40-32-49(33-41-55)25-17-12-10-8-6-4-2/h13-14,18-21,26-45H,3-12,15-17,22-25,46-47H2,1-2H3.
What are the key properties of 4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline?
4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline has a molecular weight of 795.21 g/mol, XLogP of 17.68, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-N-[4-[1-[4-(N-(4-octylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 164800970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).