4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid

C35H27NO2 — CID 139962476

IUPAC4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid
SMILESCc1ccc(N(c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccc(C)c3ccccc23)c2ccccc12
InChIInChI=1S/C35H27NO2/c1-23-11-21-33(31-9-5-3-7-29(23)31)36(34-22-12-24(2)30-8-4-6-10-32(30)34)28-19-17-26(18-20-28)25-13-15-27(16-14-25)35(37)38/h3-22H,1-2H3,(H,37,38)
InChIKeyZCNDFZGXGWWLNB-UHFFFAOYSA-N
MW493.61 g/mol
LogP9.44
Rot. Bonds5

About 4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid

4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid (PubChem CID 139962476) has the molecular formula C35H27NO2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid
PubChem CID139962476
Molecular FormulaC35H27NO2
Molecular Weight493.61 g/mol
Exact Mass493.20
IUPAC Name4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid
SMILESCc1ccc(N(c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccc(C)c3ccccc23)c2ccccc12
InChIInChI=1S/C35H27NO2/c1-23-11-21-33(31-9-5-3-7-29(23)31)36(34-22-12-24(2)30-8-4-6-10-32(30)34)28-19-17-26(18-20-28)25-13-15-27(16-14-25)35(37)38/h3-22H,1-2H3,(H,37,38)
InChIKeyZCNDFZGXGWWLNB-UHFFFAOYSA-N
XLogP9.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;4-phenylbenzoic acid;propane
CID 156791718
[4-(4-phenyl-N-(3-phenylphenyl)anilino)naphthalen-1-yl]boronic acid
CID 171410390
4-N,7-N-bis(4-methylnaphthalen-1-yl)-4-N,7-N-bis(4-methylphenyl)-2-phenylbenzotriazole-4,7-diamine
CID 118429653
sodium;hydride;4-phenylbenzoic acid
CID 173392993
potassium;hydride;4-phenylbenzoic acid
CID 173045180
N-(4-methylnaphthalen-1-yl)-10-[10-(N-(4-methylnaphthalen-1-yl)anilino)anthracen-9-yl]-N-phenylanthracen-9-amine
CID 121444405
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
4-methyl-N-(4-methylnaphthalen-1-yl)-N-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-1-amine
CID 168837065
4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid
CID 139957866
N-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]naphthalen-1-yl]-4-methyl-N-(4-methylnaphthalen-1-yl)naphthalen-1-amine
CID 168837110
4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid
CID 139978890
2-methyl-4-phenyl-N,N-bis(4-phenylphenyl)aniline
CID 90277832

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid?
The IUPAC name of 4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid (CID 139962476) is 4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid is Cc1ccc(N(c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccc(C)c3ccccc23)c2ccccc12.
What is the InChIKey of 4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid?
The InChIKey is ZCNDFZGXGWWLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27NO2/c1-23-11-21-33(31-9-5-3-7-29(23)31)36(34-22-12-24(2)30-8-4-6-10-32(30)34)28-19-17-26(18-20-28)25-13-15-27(16-14-25)35(37)38/h3-22H,1-2H3,(H,37,38).
What are the key properties of 4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid?
4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid has a molecular weight of 493.61 g/mol, XLogP of 9.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(4-methylnaphthalen-1-yl)amino]phenyl]benzoic acid is sourced from PubChem (CID 139962476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).