N-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline

C65H70BrN — CID 143809636

IUPACN-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline
SMILESCCCCCCc1cc(-c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(C5=CCCC=C5)cc4)cc3)c(CC)c2)c(CCCCCC)cc1-c1ccc(-c2ccc(C)cc2)c(CC)c1
InChIInChI=1S/C65H70BrN/c1-6-10-12-15-21-54-46-65(55(22-16-13-11-7-2)45-64(54)56-31-41-62(48(8-3)43-56)52-25-23-47(5)24-26-52)57-32-42-63(49(9-4)44-57)53-29-37-60(38-30-53)67(61-39-33-58(66)34-40-61)59-35-27-51(28-36-59)50-19-17-14-18-20-50/h17,19-20,23-46H,6-16,18,21-22H2,1-5H3
InChIKeyHNWHGHNWPSOCKP-UHFFFAOYSA-N
MW945.19 g/mol
LogP20.00
Rot. Bonds20

About N-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline

N-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline (PubChem CID 143809636) has the molecular formula C65H70BrN and a molecular weight of 945.19 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline
PubChem CID143809636
Molecular FormulaC65H70BrN
Molecular Weight945.19 g/mol
Exact Mass943.47
IUPAC NameN-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline
SMILESCCCCCCc1cc(-c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(C5=CCCC=C5)cc4)cc3)c(CC)c2)c(CCCCCC)cc1-c1ccc(-c2ccc(C)cc2)c(CC)c1
InChIInChI=1S/C65H70BrN/c1-6-10-12-15-21-54-46-65(55(22-16-13-11-7-2)45-64(54)56-31-41-62(48(8-3)43-56)52-25-23-47(5)24-26-52)57-32-42-63(49(9-4)44-57)53-29-37-60(38-30-53)67(61-39-33-58(66)34-40-61)59-35-27-51(28-36-59)50-19-17-14-18-20-50/h17,19-20,23-46H,6-16,18,21-22H2,1-5H3
InChIKeyHNWHGHNWPSOCKP-UHFFFAOYSA-N
XLogP20.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.19
LogP ≤ 520.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-bromophenyl)phenyl]-4-[4-[4-[4-(4-bromophenyl)-N-[4-(2,4,6-trimethylphenyl)phenyl]anilino]phenyl]phenyl]-2,5-dihexyl-N-[4-(2,4,6-trimethylphenyl)phenyl]aniline
CID 177268687
N-[4-(4-bromophenyl)phenyl]-4-[2,5-dihexyl-4-[2-methyl-4-[4-(4-methylphenyl)-N-[4-(2,4,6-trimethylphenyl)phenyl]anilino]phenyl]phenyl]-3-methyl-N-[4-(2,4,6-trimethylphenyl)phenyl]aniline
CID 175621549
1,4-dibutyl-2,5-bis[4-(2-ethyl-4-methylphenyl)phenyl]benzene
CID 155761642
1,4-bis[4-(2,4-dimethylphenyl)phenyl]-2,5-dihexylbenzene;1-[4-(2,4-dimethylphenyl)phenyl]-2,5-dihexyl-4-[4-(4-methylphenyl)phenyl]benzene;1-[4-(2,4-dimethylphenyl)phenyl]-4-[4-(4-methylphenyl)phenyl]-2,5-dipentylbenzene;1-[4-(2-ethyl-4-methylphenyl)phenyl]-4-[4-(4-methylphenyl)phenyl]-2,5-dipentylbenzene
CID 159383327
1-cyclohexa-1,5-dien-1-yl-4-heptylbenzene
CID 145496563
4-[2,5-dihexyl-4-[2-methyl-4-[N-(3-methylphenyl)-4-(4-methylphenyl)anilino]phenyl]phenyl]-3-methyl-N-(3-methylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline;3-ethyl-N-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2,5-dihexylphenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline
CID 157408335
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 129111085
4-(4-bromophenyl)-N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[4-(4-bromophenyl)phenyl]anilino]phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]aniline
CID 169304138
N-[4-[4-[3-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline
CID 59449658
N-(4-bromophenyl)-N-[4-[4-[4-[4-(N-(4-bromophenyl)-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline
CID 87103295
N-[4-[2-ethyl-4-[4-[3-ethyl-4-[4-(N-[(Z)-4-methylpent-2-en-3-yl]-4-phenylanilino)phenyl]phenyl]-2,5-dihexylphenyl]phenyl]phenyl]-N-[4-(3-methylpentan-3-yl)phenyl]-4-phenylaniline
CID 126571317
3-methyl-4-[4-[2-methyl-4-[4-(4-methylphenyl)-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,5-dioctylphenyl]-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 177093097

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline?
The IUPAC name of N-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline (CID 143809636) is N-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline.
What is the SMILES notation for N-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline?
The canonical SMILES for N-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline is CCCCCCc1cc(-c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(C5=CCCC=C5)cc4)cc3)c(CC)c2)c(CCCCCC)cc1-c1ccc(-c2ccc(C)cc2)c(CC)c1.
What is the InChIKey of N-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline?
The InChIKey is HNWHGHNWPSOCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H70BrN/c1-6-10-12-15-21-54-46-65(55(22-16-13-11-7-2)45-64(54)56-31-41-62(48(8-3)43-56)52-25-23-47(5)24-26-52)57-32-42-63(49(9-4)44-57)53-29-37-60(38-30-53)67(61-39-33-58(66)34-40-61)59-35-27-51(28-36-59)50-19-17-14-18-20-50/h17,19-20,23-46H,6-16,18,21-22H2,1-5H3.
What are the key properties of N-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline?
N-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline has a molecular weight of 945.19 g/mol, XLogP of 20.00, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-N-[4-[2-ethyl-4-[4-[3-ethyl-4-(4-methylphenyl)phenyl]-2,5-dihexylphenyl]phenyl]phenyl]aniline is sourced from PubChem (CID 143809636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).