1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine

C48H60N2 — CID 58273977

IUPAC1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
SMILESCCCCCCCCc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(CCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C48H60N2/c1-5-7-9-11-13-15-17-41-23-31-45(32-24-41)49(43-27-19-39(3)20-28-43)47-35-37-48(38-36-47)50(44-29-21-40(4)22-30-44)46-33-25-42(26-34-46)18-16-14-12-10-8-6-2/h19-38H,5-18H2,1-4H3
InChIKeyZXMCZXBZIOLQQN-UHFFFAOYSA-N
MW665.02 g/mol
LogP15.05
Rot. Bonds20

About 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine

1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine (PubChem CID 58273977) has the molecular formula C48H60N2 and a molecular weight of 665.02 g/mol. Its IUPAC name is 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
PubChem CID58273977
Molecular FormulaC48H60N2
Molecular Weight665.02 g/mol
Exact Mass664.48
IUPAC Name1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
SMILESCCCCCCCCc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(CCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C48H60N2/c1-5-7-9-11-13-15-17-41-23-31-45(32-24-41)49(43-27-19-39(3)20-28-43)47-35-37-48(38-36-47)50(44-29-21-40(4)22-30-44)46-33-25-42(26-34-46)18-16-14-12-10-8-6-2/h19-38H,5-18H2,1-4H3
InChIKeyZXMCZXBZIOLQQN-UHFFFAOYSA-N
XLogP15.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.02
LogP ≤ 515.05
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

1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
1-methyl-4-octylbenzene
CID 11052746
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-(4-propylphenyl)benzene-1,4-diamine
CID 163431487
6-[4-(N-[4-(6-hydroxyhexyl)phenyl]-4-methylanilino)phenyl]hexan-1-ol
CID 20580260
4-hexyl-N,N-diphenylaniline
CID 20525221
4-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
CID 89216957
CID 89216957
1-hexyl-4-methylbenzene;toluene
CID 173071388
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
N-(2,4-dimethylphenyl)-N-(4-hexylphenyl)-2,4-dimethylaniline
CID 101458164

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine (CID 58273977) is 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine is CCCCCCCCc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(CCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine?
The InChIKey is ZXMCZXBZIOLQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N2/c1-5-7-9-11-13-15-17-41-23-31-45(32-24-41)49(43-27-19-39(3)20-28-43)47-35-37-48(38-36-47)50(44-29-21-40(4)22-30-44)46-33-25-42(26-34-46)18-16-14-12-10-8-6-2/h19-38H,5-18H2,1-4H3.
What are the key properties of 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine?
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine has a molecular weight of 665.02 g/mol, XLogP of 15.05, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 58273977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).