1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine

C45H54N2 — CID 70822243

IUPAC1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine
SMILESCCCCc1ccc(N(c2ccc(C(C)C)cc2)c2ccc(N(c3ccc(CCCC)cc3)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C45H54N2/c1-8-10-12-35-14-22-39(23-15-35)46(41-26-18-37(19-27-41)34(3)4)43-30-32-44(33-31-43)47(40-24-16-36(17-25-40)13-11-9-2)42-28-20-38(21-29-42)45(5,6)7/h14-34H,8-13H2,1-7H3
InChIKeyVTVZAZDBJIBXLT-UHFFFAOYSA-N
MW622.94 g/mol
LogP13.73
Rot. Bonds13

About 1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine

1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine (PubChem CID 70822243) has the molecular formula C45H54N2 and a molecular weight of 622.94 g/mol. Its IUPAC name is 1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine
PubChem CID70822243
Molecular FormulaC45H54N2
Molecular Weight622.94 g/mol
Exact Mass622.43
IUPAC Name1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine
SMILESCCCCc1ccc(N(c2ccc(C(C)C)cc2)c2ccc(N(c3ccc(CCCC)cc3)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C45H54N2/c1-8-10-12-35-14-22-39(23-15-35)46(41-26-18-37(19-27-41)34(3)4)43-30-32-44(33-31-43)47(40-24-16-36(17-25-40)13-11-9-2)42-28-20-38(21-29-42)45(5,6)7/h14-34H,8-13H2,1-7H3
InChIKeyVTVZAZDBJIBXLT-UHFFFAOYSA-N
XLogP13.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.94
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-(4-tert-butylphenyl)-1-N,1-N,4-N-tris(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 172537053
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine
CID 71263458
N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline
CID 138547339
4-butylbenzenethiol;4-propan-2-ylbenzenethiol
CID 162129320
1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane
CID 176687496
2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine
CID 91347233
3-[3-[1-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-2-methylpropyl]phenyl]propan-1-ol
CID 144531276
1-tert-butyl-4-undecylbenzene
CID 162402478
1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane
CID 164906830
4-tert-butyl-N,N-dimethylaniline;N,N-dimethyl-4-propan-2-ylaniline
CID 159098824

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine (CID 70822243) is 1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine is CCCCc1ccc(N(c2ccc(C(C)C)cc2)c2ccc(N(c3ccc(CCCC)cc3)c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine?
The InChIKey is VTVZAZDBJIBXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N2/c1-8-10-12-35-14-22-39(23-15-35)46(41-26-18-37(19-27-41)34(3)4)43-30-32-44(33-31-43)47(40-24-16-36(17-25-40)13-11-9-2)42-28-20-38(21-29-42)45(5,6)7/h14-34H,8-13H2,1-7H3.
What are the key properties of 1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine?
1-N,4-N-bis(4-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine has a molecular weight of 622.94 g/mol, XLogP of 13.73, 13 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-butylphenyl)-4-N-(4-tert-butylphenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 70822243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).