1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline

C49H64Br2N2 — CID 159548362

IUPAC1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline
SMILESBrc1ccc(Br)cc1.CCCCCCc1ccc(Cc2ccc(Nc3ccc(CCCCCC)cc3)cc2)cc1.CCCCCCc1ccc(N)cc1
InChIInChI=1S/C31H41N.C12H19N.C6H4Br2/c1-3-5-7-9-11-26-13-15-28(16-14-26)25-29-19-23-31(24-20-29)32-30-21-17-27(18-22-30)12-10-8-6-4-2;1-2-3-4-5-6-11-7-9-12(13)10-8-11;7-5-1-2-6(8)4-3-5/h13-24,32H,3-12,25H2,1-2H3;7-10H,2-6,13H2,1H3;1-4H
InChIKeyMFBSICRHRQQDFP-UHFFFAOYSA-N
MW840.87 g/mol
LogP15.87
Rot. Bonds19

About 1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline

1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline (PubChem CID 159548362) has the molecular formula C49H64Br2N2 and a molecular weight of 840.87 g/mol. Its IUPAC name is 1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline.

Molecular Properties

Compound Name1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline
PubChem CID159548362
Molecular FormulaC49H64Br2N2
Molecular Weight840.87 g/mol
Exact Mass838.34
IUPAC Name1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline
SMILESBrc1ccc(Br)cc1.CCCCCCc1ccc(Cc2ccc(Nc3ccc(CCCCCC)cc3)cc2)cc1.CCCCCCc1ccc(N)cc1
InChIInChI=1S/C31H41N.C12H19N.C6H4Br2/c1-3-5-7-9-11-26-13-15-28(16-14-26)25-29-19-23-31(24-20-29)32-30-21-17-27(18-22-30)12-10-8-6-4-2;1-2-3-4-5-6-11-7-9-12(13)10-8-11;7-5-1-2-6(8)4-3-5/h13-24,32H,3-12,25H2,1-2H3;7-10H,2-6,13H2,1H3;1-4H
InChIKeyMFBSICRHRQQDFP-UHFFFAOYSA-N
XLogP15.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.87
LogP ≤ 515.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-octadecylphenyl)methyl]aniline
CID 67687267
4-dodecylaniline;nonadecane
CID 155059812
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
4-hexadecylaniline
CID 571906
1-bromo-4-tetradecylbenzene
CID 71337489
4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
CID 102049508
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
4-methyl-N-(4-nonylphenyl)aniline
CID 71021938
4-methyl-N-(4-octylphenyl)aniline
CID 20625735
4-(4-pentylphenyl)-N-[4-(4-pentylphenyl)phenyl]aniline
CID 70991869
4-(4-decylanilino)phenol
CID 101298429

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline?
The IUPAC name of 1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline (CID 159548362) is 1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline.
What is the SMILES notation for 1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline?
The canonical SMILES for 1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline is Brc1ccc(Br)cc1.CCCCCCc1ccc(Cc2ccc(Nc3ccc(CCCCCC)cc3)cc2)cc1.CCCCCCc1ccc(N)cc1.
What is the InChIKey of 1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline?
The InChIKey is MFBSICRHRQQDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N.C12H19N.C6H4Br2/c1-3-5-7-9-11-26-13-15-28(16-14-26)25-29-19-23-31(24-20-29)32-30-21-17-27(18-22-30)12-10-8-6-4-2;1-2-3-4-5-6-11-7-9-12(13)10-8-11;7-5-1-2-6(8)4-3-5/h13-24,32H,3-12,25H2,1-2H3;7-10H,2-6,13H2,1H3;1-4H.
What are the key properties of 1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline?
1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline has a molecular weight of 840.87 g/mol, XLogP of 15.87, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline is sourced from PubChem (CID 159548362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).