4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline

C52H45BrN2 — CID 161237302

IUPAC4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline
SMILESCc1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(Br)c(C)c2)c1.Cc1cccc(N(c2ccc(-c3ccccc3)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C26H22BrN.C26H23N/c1-19-7-6-10-24(17-19)28(25-15-16-26(27)20(2)18-25)23-13-11-22(12-14-23)21-8-4-3-5-9-21;1-20-8-6-12-25(18-20)27(26-13-7-9-21(2)19-26)24-16-14-23(15-17-24)22-10-4-3-5-11-22/h3-18H,1-2H3;3-19H,1-2H3
InChIKeyUZNVZGZQCBBRIO-UHFFFAOYSA-N
MW777.85 g/mol
LogP15.64
Rot. Bonds8

About 4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline

4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline (PubChem CID 161237302) has the molecular formula C52H45BrN2 and a molecular weight of 777.85 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline
PubChem CID161237302
Molecular FormulaC52H45BrN2
Molecular Weight777.85 g/mol
Exact Mass776.28
IUPAC Name4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline
SMILESCc1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(Br)c(C)c2)c1.Cc1cccc(N(c2ccc(-c3ccccc3)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C26H22BrN.C26H23N/c1-19-7-6-10-24(17-19)28(25-15-16-26(27)20(2)18-25)23-13-11-22(12-14-23)21-8-4-3-5-9-21;1-20-8-6-12-25(18-20)27(26-13-7-9-21(2)19-26)24-16-14-23(15-17-24)22-10-4-3-5-11-22/h3-18H,1-2H3;3-19H,1-2H3
InChIKeyUZNVZGZQCBBRIO-UHFFFAOYSA-N
XLogP15.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.85
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
methanethiol;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 144536774
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)-4-phenylanilino)-2-phenylphenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 20758364
3-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 91343059
1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 154529575
N-(4-methylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 58410428
1-N-(4-methylphenyl)-4-N-[4-[4-[3-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 22944759
N,N-bis(4-methylphenyl)-3-phenylaniline
CID 140818331
3-methyl-N-(3-methylphenyl)-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline
CID 89068114

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline?
The IUPAC name of 4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline (CID 161237302) is 4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for 4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline is Cc1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(Br)c(C)c2)c1.Cc1cccc(N(c2ccc(-c3ccccc3)cc2)c2cccc(C)c2)c1.
What is the InChIKey of 4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline?
The InChIKey is UZNVZGZQCBBRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN.C26H23N/c1-19-7-6-10-24(17-19)28(25-15-16-26(27)20(2)18-25)23-13-11-22(12-14-23)21-8-4-3-5-9-21;1-20-8-6-12-25(18-20)27(26-13-7-9-21(2)19-26)24-16-14-23(15-17-24)22-10-4-3-5-11-22/h3-18H,1-2H3;3-19H,1-2H3.
What are the key properties of 4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline?
4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline has a molecular weight of 777.85 g/mol, XLogP of 15.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline;3-methyl-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 161237302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).