1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine

C62H88N2 — CID 59470455

IUPAC1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
SMILESCCCCCCCCc1ccc(N(c2ccc(CCCCCCCC)cc2)c2ccc(N(c3ccc(CCCCCCCC)cc3)c3ccc(CCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C62H88N2/c1-5-9-13-17-21-25-29-53-33-41-57(42-34-53)63(58-43-35-54(36-44-58)30-26-22-18-14-10-6-2)61-49-51-62(52-50-61)64(59-45-37-55(38-46-59)31-27-23-19-15-11-7-3)60-47-39-56(40-48-60)32-28-24-20-16-12-8-4/h33-52H,5-32H2,1-4H3
InChIKeyNTLHSMDJMNADJK-UHFFFAOYSA-N
MW861.40 g/mol
LogP20.24
Rot. Bonds34

About 1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine

1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine (PubChem CID 59470455) has the molecular formula C62H88N2 and a molecular weight of 861.40 g/mol. Its IUPAC name is 1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
PubChem CID59470455
Molecular FormulaC62H88N2
Molecular Weight861.40 g/mol
Exact Mass860.69
IUPAC Name1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
SMILESCCCCCCCCc1ccc(N(c2ccc(CCCCCCCC)cc2)c2ccc(N(c3ccc(CCCCCCCC)cc3)c3ccc(CCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C62H88N2/c1-5-9-13-17-21-25-29-53-33-41-57(42-34-53)63(58-43-35-54(36-44-58)30-26-22-18-14-10-6-2)61-49-51-62(52-50-61)64(59-45-37-55(38-46-59)31-27-23-19-15-11-7-3)60-47-39-56(40-48-60)32-28-24-20-16-12-8-4/h33-52H,5-32H2,1-4H3
InChIKeyNTLHSMDJMNADJK-UHFFFAOYSA-N
XLogP20.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.40
LogP ≤ 520.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine 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

4-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
4-heptyl-N,N-dimethylaniline
CID 20777180
1-butyl-4-nonylbenzene
CID 59545302
N,N-dichloro-4-hexylaniline
CID 87850897
4-nonyl-N,N-bis(phosphanyl)aniline
CID 169286153
4-heptyl-N,N-bis(phosphanyl)aniline
CID 169286189
bis(4-hexylphenyl)tin
CID 177496129
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine (CID 59470455) is 1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine is CCCCCCCCc1ccc(N(c2ccc(CCCCCCCC)cc2)c2ccc(N(c3ccc(CCCCCCCC)cc3)c3ccc(CCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of 1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine?
The InChIKey is NTLHSMDJMNADJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H88N2/c1-5-9-13-17-21-25-29-53-33-41-57(42-34-53)63(58-43-35-54(36-44-58)30-26-22-18-14-10-6-2)61-49-51-62(52-50-61)64(59-45-37-55(38-46-59)31-27-23-19-15-11-7-3)60-47-39-56(40-48-60)32-28-24-20-16-12-8-4/h33-52H,5-32H2,1-4H3.
What are the key properties of 1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine?
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine has a molecular weight of 861.40 g/mol, XLogP of 20.24, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 59470455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).