1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine

C46H56N2 — CID 19842982

IUPAC1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESCCCCc1cc(CCCC)cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cc(CCCC)cc(CCCC)c3)cc2)c1
InChIInChI=1S/C46H56N2/c1-5-9-19-37-31-38(20-10-6-2)34-45(33-37)47(41-23-15-13-16-24-41)43-27-29-44(30-28-43)48(42-25-17-14-18-26-42)46-35-39(21-11-7-3)32-40(36-46)22-12-8-4/h13-18,23-36H,5-12,19-22H2,1-4H3
InChIKeyPHZSHTCGZYBJSO-UHFFFAOYSA-N
MW636.97 g/mol
LogP14.00
Rot. Bonds18

About 1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine

1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 19842982) has the molecular formula C46H56N2 and a molecular weight of 636.97 g/mol. Its IUPAC name is 1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
PubChem CID19842982
Molecular FormulaC46H56N2
Molecular Weight636.97 g/mol
Exact Mass636.44
IUPAC Name1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESCCCCc1cc(CCCC)cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cc(CCCC)cc(CCCC)c3)cc2)c1
InChIInChI=1S/C46H56N2/c1-5-9-19-37-31-38(20-10-6-2)34-45(33-37)47(41-23-15-13-16-24-41)43-27-29-44(30-28-43)48(42-25-17-14-18-26-42)46-35-39(21-11-7-3)32-40(36-46)22-12-8-4/h13-18,23-36H,5-12,19-22H2,1-4H3
InChIKeyPHZSHTCGZYBJSO-UHFFFAOYSA-N
XLogP14.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.97
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-butyl-N-(3-butylphenyl)-N-phenylaniline
CID 90178850
4-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
4-N-(4-butylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 163976726
[3-(4-butyl-N-(4-butylphenyl)anilino)-5-(hydroxymethyl)phenyl]methanol
CID 86064892
4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 22900144
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
N-[4-[3,5-bis[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]phenyl]phenyl]-3-butyl-N-(3-butylphenyl)aniline
CID 18346375
1-N,4-N-diphenyl-1-N,4-N-bis(4-propylphenyl)benzene-1,4-diamine
CID 157362668
9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine
CID 21480306
N-phenyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-3-undecylaniline
CID 130356199

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine (CID 19842982) is 1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine is CCCCc1cc(CCCC)cc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cc(CCCC)cc(CCCC)c3)cc2)c1.
What is the InChIKey of 1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?
The InChIKey is PHZSHTCGZYBJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N2/c1-5-9-19-37-31-38(20-10-6-2)34-45(33-37)47(41-23-15-13-16-24-41)43-27-29-44(30-28-43)48(42-25-17-14-18-26-42)46-35-39(21-11-7-3)32-40(36-46)22-12-8-4/h13-18,23-36H,5-12,19-22H2,1-4H3.
What are the key properties of 1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine?
1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 636.97 g/mol, XLogP of 14.00, 18 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(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 19842982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).