N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline

C49H37BrN2 — CID 155198907

IUPACN-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline
SMILESCc1ccc(N(c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccccc4-c4ccccc4)cc3)cc2)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C49H37BrN2/c1-36-20-28-42(29-21-36)51(48-18-10-8-16-46(48)39-12-4-2-5-13-39)43-30-22-37(23-31-43)38-24-32-44(33-25-38)52(45-34-26-41(50)27-35-45)49-19-11-9-17-47(49)40-14-6-3-7-15-40/h2-35H,1H3
InChIKeyTXKGBXYEGNRMSY-UHFFFAOYSA-N
MW733.75 g/mol
LogP14.70
Rot. Bonds9

About N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline

N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline (PubChem CID 155198907) has the molecular formula C49H37BrN2 and a molecular weight of 733.75 g/mol. Its IUPAC name is N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline.

Molecular Properties

Compound NameN-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline
PubChem CID155198907
Molecular FormulaC49H37BrN2
Molecular Weight733.75 g/mol
Exact Mass732.21
IUPAC NameN-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline
SMILESCc1ccc(N(c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccccc4-c4ccccc4)cc3)cc2)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C49H37BrN2/c1-36-20-28-42(29-21-36)51(48-18-10-8-16-46(48)39-12-4-2-5-13-39)43-30-22-37(23-31-43)38-24-32-44(33-25-38)52(45-34-26-41(50)27-35-45)49-19-11-9-17-47(49)40-14-6-3-7-15-40/h2-35H,1H3
InChIKeyTXKGBXYEGNRMSY-UHFFFAOYSA-N
XLogP14.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.75
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(4-bromophenyl)phenyl]-2-phenyl-N-(3-phenylphenyl)aniline
CID 142746533
2-phenyl-N-(4-phenylphenyl)-N-[4-[2-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 121387002
N,N-bis(4-bromophenyl)-2,4-diphenylaniline
CID 146208364
N,N-bis(4-methylphenyl)-2,4-diphenylaniline
CID 22899750
N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 172502867
N,N-bis(4-phenylphenyl)-2-[2-[2-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 163940661
N-[4-[3,5-bis[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]-2-phenyl-N-(2-phenylphenyl)aniline
CID 87182000
N-phenyl-2-[2-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 172502615
1-N,1-N-bis(4-methylphenyl)-2-N,2-N,3-triphenylbenzene-1,2-diamine
CID 141120368
N-[4-[2-(4-bromophenyl)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 121327931
N-[4-(3,4-diphenylphenyl)phenyl]-N,2-bis(4-phenylphenyl)aniline
CID 164831679
CID 174066282
CID 174066282

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline?
The IUPAC name of N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline (CID 155198907) is N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline.
What is the SMILES notation for N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline?
The canonical SMILES for N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline is Cc1ccc(N(c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccccc4-c4ccccc4)cc3)cc2)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline?
The InChIKey is TXKGBXYEGNRMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37BrN2/c1-36-20-28-42(29-21-36)51(48-18-10-8-16-46(48)39-12-4-2-5-13-39)43-30-22-37(23-31-43)38-24-32-44(33-25-38)52(45-34-26-41(50)27-35-45)49-19-11-9-17-47(49)40-14-6-3-7-15-40/h2-35H,1H3.
What are the key properties of N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline?
N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline has a molecular weight of 733.75 g/mol, XLogP of 14.70, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline is sourced from PubChem (CID 155198907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).