N,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline

C44H51NO — CID 71176881

IUPACN,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline
SMILESCCCC(C)(CC)c1ccc(N(c2ccc(-c3ccc(Oc4ccccc4)cc3)cc2)c2ccc(C(C)(CC)CCC)cc2)cc1
InChIInChI=1S/C44H51NO/c1-7-32-43(5,9-3)36-20-26-39(27-21-36)45(40-28-22-37(23-29-40)44(6,10-4)33-8-2)38-24-16-34(17-25-38)35-18-30-42(31-19-35)46-41-14-12-11-13-15-41/h11-31H,7-10,32-33H2,1-6H3
InChIKeyGSZVUIYPWGNDBL-UHFFFAOYSA-N
MW609.90 g/mol
LogP13.55
Rot. Bonds14

About N,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline

N,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline (PubChem CID 71176881) has the molecular formula C44H51NO and a molecular weight of 609.90 g/mol. Its IUPAC name is N,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline.

Molecular Properties

Compound NameN,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline
PubChem CID71176881
Molecular FormulaC44H51NO
Molecular Weight609.90 g/mol
Exact Mass609.40
IUPAC NameN,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline
SMILESCCCC(C)(CC)c1ccc(N(c2ccc(-c3ccc(Oc4ccccc4)cc3)cc2)c2ccc(C(C)(CC)CCC)cc2)cc1
InChIInChI=1S/C44H51NO/c1-7-32-43(5,9-3)36-20-26-39(27-21-36)45(40-28-22-37(23-29-40)44(6,10-4)33-8-2)38-24-16-34(17-25-38)35-18-30-42(31-19-35)46-41-14-12-11-13-15-41/h11-31H,7-10,32-33H2,1-6H3
InChIKeyGSZVUIYPWGNDBL-UHFFFAOYSA-N
XLogP13.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.90
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(4-ethenylphenoxy)phenyl]-N-[4-(2-methylpentan-2-yl)phenyl]-N-[4-(3-methylpentan-3-yl)phenyl]aniline
CID 89295001
[4-(3-methylhexan-3-yloxy)phenyl]-[4-[4-(N-[4-(N-[4-(4-methyloctan-4-yl)phenyl]anilino)phenyl]anilino)phenoxy]phenyl]methanone
CID 71010269
4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[2-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]propan-2-yl]phenyl]aniline
CID 158713141
N-[4-[4-[4-[4-(N-[4-(4-methylheptan-4-yl)phenyl]-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-N-[4-(3-methylhexan-3-yl)phenyl]-4-phenylaniline
CID 88561759
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene
CID 143591790
N-[4-[4-(N-methylanilino)phenoxy]phenyl]-4-(4-methylphenyl)-N-phenylaniline
CID 23593163
N-[4-(4-methylphenyl)phenyl]-N-phenyl-3-[4-(N-phenylanilino)phenoxy]aniline
CID 71009566
4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline
CID 123519117
4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 54118518
1-methyl-4-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenoxy]benzene
CID 163745611
N-(4-phenoxyphenyl)-N-phenyl-4-(4-triphenylgermylphenyl)aniline
CID 140704897

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline?
The IUPAC name of N,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline (CID 71176881) is N,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline.
What is the SMILES notation for N,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline?
The canonical SMILES for N,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline is CCCC(C)(CC)c1ccc(N(c2ccc(-c3ccc(Oc4ccccc4)cc3)cc2)c2ccc(C(C)(CC)CCC)cc2)cc1.
What is the InChIKey of N,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline?
The InChIKey is GSZVUIYPWGNDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51NO/c1-7-32-43(5,9-3)36-20-26-39(27-21-36)45(40-28-22-37(23-29-40)44(6,10-4)33-8-2)38-24-16-34(17-25-38)35-18-30-42(31-19-35)46-41-14-12-11-13-15-41/h11-31H,7-10,32-33H2,1-6H3.
What are the key properties of N,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline?
N,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline has a molecular weight of 609.90 g/mol, XLogP of 13.55, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline is sourced from PubChem (CID 71176881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).