N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline

C46H54BrNO4 — CID 162394350

IUPACN-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline
SMILESCCCCOc1ccc(-c2ccc(N(c3ccc(Br)cc3)c3ccc(-c4ccc(OCCCC)cc4OCCCC)cc3)cc2)c(OCCCC)c1
InChIInChI=1S/C46H54BrNO4/c1-5-9-29-49-41-25-27-43(45(33-41)51-31-11-7-3)35-13-19-38(20-14-35)48(40-23-17-37(47)18-24-40)39-21-15-36(16-22-39)44-28-26-42(50-30-10-6-2)34-46(44)52-32-12-8-4/h13-28,33-34H,5-12,29-32H2,1-4H3
InChIKeyQKMNKBZZYCIHHH-UHFFFAOYSA-N
MW764.84 g/mol
LogP13.97
Rot. Bonds21

About N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline

N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline (PubChem CID 162394350) has the molecular formula C46H54BrNO4 and a molecular weight of 764.84 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline
PubChem CID162394350
Molecular FormulaC46H54BrNO4
Molecular Weight764.84 g/mol
Exact Mass763.32
IUPAC NameN-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline
SMILESCCCCOc1ccc(-c2ccc(N(c3ccc(Br)cc3)c3ccc(-c4ccc(OCCCC)cc4OCCCC)cc3)cc2)c(OCCCC)c1
InChIInChI=1S/C46H54BrNO4/c1-5-9-29-49-41-25-27-43(45(33-41)51-31-11-7-3)35-13-19-38(20-14-35)48(40-23-17-37(47)18-24-40)39-21-15-36(16-22-39)44-28-26-42(50-30-10-6-2)34-46(44)52-32-12-8-4/h13-28,33-34H,5-12,29-32H2,1-4H3
InChIKeyQKMNKBZZYCIHHH-UHFFFAOYSA-N
XLogP13.97
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.84
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene
CID 155925838
4-[5-methoxy-2-[4-(4-pentoxyphenyl)phenyl]phenoxy]butan-1-amine
CID 138570577
1-bromo-4-butoxy-2-methoxybenzene
CID 90315981
4-butoxy-N-[4-[4-[4-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenoxy]phenoxy]phenoxy]phenyl]-N-(4-butoxyphenyl)aniline
CID 139670251
2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-one
CID 171056031
1-(4-bromophenyl)-2,4-dimethoxybenzene
CID 83666366
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene
CID 100947550
4-[2,6-bis(2,4-dipropoxyphenyl)-4-pyridinyl]-N,N-diethylaniline
CID 139830449
4-bromo-1,2-dibutoxybenzene
CID 10870333
4-bromo-2-nitro-1-(4-pentoxyphenyl)benzene
CID 134249560

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline?
The IUPAC name of N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline (CID 162394350) is N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline.
What is the SMILES notation for N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline?
The canonical SMILES for N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline is CCCCOc1ccc(-c2ccc(N(c3ccc(Br)cc3)c3ccc(-c4ccc(OCCCC)cc4OCCCC)cc3)cc2)c(OCCCC)c1.
What is the InChIKey of N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline?
The InChIKey is QKMNKBZZYCIHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54BrNO4/c1-5-9-29-49-41-25-27-43(45(33-41)51-31-11-7-3)35-13-19-38(20-14-35)48(40-23-17-37(47)18-24-40)39-21-15-36(16-22-39)44-28-26-42(50-30-10-6-2)34-46(44)52-32-12-8-4/h13-28,33-34H,5-12,29-32H2,1-4H3.
What are the key properties of N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline?
N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline has a molecular weight of 764.84 g/mol, XLogP of 13.97, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline is sourced from PubChem (CID 162394350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).