3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline

C46H48N2 — CID 69278549

IUPAC3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline
SMILESCCCCc1ccc(-c2cc(Nc3ccc(C(C)C)cc3)ccc2-c2ccc(-c3ccc(Nc4ccc(C(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H48N2/c1-6-7-8-34-9-11-40(12-10-34)46-31-44(48-43-25-19-36(20-26-43)33(4)5)29-30-45(46)39-15-13-37(14-16-39)38-21-27-42(28-22-38)47-41-23-17-35(18-24-41)32(2)3/h9-33,47-48H,6-8H2,1-5H3
InChIKeyPVGSEAMEWHDWOC-UHFFFAOYSA-N
MW628.90 g/mol
LogP13.76
Rot. Bonds12

About 3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline

3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline (PubChem CID 69278549) has the molecular formula C46H48N2 and a molecular weight of 628.90 g/mol. Its IUPAC name is 3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline.

Molecular Properties

Compound Name3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline
PubChem CID69278549
Molecular FormulaC46H48N2
Molecular Weight628.90 g/mol
Exact Mass628.38
IUPAC Name3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline
SMILESCCCCc1ccc(-c2cc(Nc3ccc(C(C)C)cc3)ccc2-c2ccc(-c3ccc(Nc4ccc(C(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H48N2/c1-6-7-8-34-9-11-40(12-10-34)46-31-44(48-43-25-19-36(20-26-43)33(4)5)29-30-45(46)39-15-13-37(14-16-39)38-21-27-42(28-22-38)47-41-23-17-35(18-24-41)32(2)3/h9-33,47-48H,6-8H2,1-5H3
InChIKeyPVGSEAMEWHDWOC-UHFFFAOYSA-N
XLogP13.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 513.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-butyl-N-[4-[4-[4-(4-butylanilino)phenyl]phenyl]phenyl]aniline
CID 69347655
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
4-(4-pentylphenyl)-N-[4-(4-pentylphenyl)phenyl]aniline
CID 70991869
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
4-(4-butylphenyl)-N-phenylaniline
CID 141426915
4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
CID 102049508
1-butyl-4-propan-2-ylbenzene;ethane;4-(4-hydroxyphenyl)phenol
CID 158673942
1-(4-octylphenyl)-5-propan-2-ylazulene
CID 19815733
1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane
CID 176687496
4-butylbenzenethiol;4-propan-2-ylbenzenethiol
CID 162129320
2-(4-octylphenyl)-4-propan-2-ylaniline
CID 176881705

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline?
The IUPAC name of 3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline (CID 69278549) is 3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline.
What is the SMILES notation for 3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline?
The canonical SMILES for 3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline is CCCCc1ccc(-c2cc(Nc3ccc(C(C)C)cc3)ccc2-c2ccc(-c3ccc(Nc4ccc(C(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline?
The InChIKey is PVGSEAMEWHDWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2/c1-6-7-8-34-9-11-40(12-10-34)46-31-44(48-43-25-19-36(20-26-43)33(4)5)29-30-45(46)39-15-13-37(14-16-39)38-21-27-42(28-22-38)47-41-23-17-35(18-24-41)32(2)3/h9-33,47-48H,6-8H2,1-5H3.
What are the key properties of 3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline?
3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline has a molecular weight of 628.90 g/mol, XLogP of 13.76, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-4-[4-[4-(4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)aniline is sourced from PubChem (CID 69278549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).