N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline

C52H54N2 — CID 66624935

IUPACN-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline
SMILESCCCCc1ccc(N(c2ccc(C3=CCC(c4ccccc4)(N(c4ccc(CCCC)cc4)c4cccc(C)c4)C=C3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C52H54N2/c1-5-7-16-42-22-28-47(29-23-42)53(50-20-12-14-40(3)38-50)48-32-26-44(27-33-48)45-34-36-52(37-35-45,46-18-10-9-11-19-46)54(51-21-13-15-41(4)39-51)49-30-24-43(25-31-49)17-8-6-2/h9-15,18-36,38-39H,5-8,16-17,37H2,1-4H3
InChIKeySXQXVEKXOYDTRL-UHFFFAOYSA-N
MW707.02 g/mol
LogP14.54
Rot. Bonds14

About N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline

N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline (PubChem CID 66624935) has the molecular formula C52H54N2 and a molecular weight of 707.02 g/mol. Its IUPAC name is N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline.

Molecular Properties

Compound NameN-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline
PubChem CID66624935
Molecular FormulaC52H54N2
Molecular Weight707.02 g/mol
Exact Mass706.43
IUPAC NameN-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline
SMILESCCCCc1ccc(N(c2ccc(C3=CCC(c4ccccc4)(N(c4ccc(CCCC)cc4)c4cccc(C)c4)C=C3)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C52H54N2/c1-5-7-16-42-22-28-47(29-23-42)53(50-20-12-14-40(3)38-50)48-32-26-44(27-33-48)45-34-36-52(37-35-45,46-18-10-9-11-19-46)54(51-21-13-15-41(4)39-51)49-30-24-43(25-31-49)17-8-6-2/h9-15,18-36,38-39H,5-8,16-17,37H2,1-4H3
InChIKeySXQXVEKXOYDTRL-UHFFFAOYSA-N
XLogP14.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.02
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]-1-phenylcyclohexa-2,4-dien-1-yl]-3-methyl-N-(3-methylphenyl)aniline
CID 67527922
4-butyl-N-[4-[4-(4-butyl-N-(4-propan-2-ylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-propan-2-ylphenyl)aniline
CID 66624944
3-(N-[4-[1-(N-(3-hydroxyphenyl)anilino)-4-phenylcyclohexa-2,4-dien-1-yl]phenyl]anilino)phenol
CID 149250478
N-(4-butylphenyl)-3-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 134423688
1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine
CID 67746680
1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine
CID 66775610
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline
CID 20688277
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
2-[4-(N-(3-methylphenyl)anilino)phenyl]ethanol
CID 70214853
1-N,1-N'-bis(4-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine
CID 66967892

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline?
The IUPAC name of N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline (CID 66624935) is N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline.
What is the SMILES notation for N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline?
The canonical SMILES for N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline is CCCCc1ccc(N(c2ccc(C3=CCC(c4ccccc4)(N(c4ccc(CCCC)cc4)c4cccc(C)c4)C=C3)cc2)c2cccc(C)c2)cc1.
What is the InChIKey of N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline?
The InChIKey is SXQXVEKXOYDTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N2/c1-5-7-16-42-22-28-47(29-23-42)53(50-20-12-14-40(3)38-50)48-32-26-44(27-33-48)45-34-36-52(37-35-45,46-18-10-9-11-19-46)54(51-21-13-15-41(4)39-51)49-30-24-43(25-31-49)17-8-6-2/h9-15,18-36,38-39H,5-8,16-17,37H2,1-4H3.
What are the key properties of N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline?
N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline has a molecular weight of 707.02 g/mol, XLogP of 14.54, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline is sourced from PubChem (CID 66624935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).