4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid

C40H33NO2 — CID 139978835

IUPAC4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid
SMILESCCc1ccc2cc(N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc2c1
InChIInChI=1S/C40H33NO2/c1-4-26-9-10-31-24-33(20-17-30(31)23-26)41(32-18-15-28(16-19-32)27-11-13-29(14-12-27)39(42)43)34-21-22-36-35-7-5-6-8-37(35)40(2,3)38(36)25-34/h5-25H,4H2,1-3H3,(H,42,43)
InChIKeyNBNDXGCGZGYCRA-UHFFFAOYSA-N
MW559.71 g/mol
LogP10.54
Rot. Bonds6

About 4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid

4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid (PubChem CID 139978835) has the molecular formula C40H33NO2 and a molecular weight of 559.71 g/mol. Its IUPAC name is 4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid
PubChem CID139978835
Molecular FormulaC40H33NO2
Molecular Weight559.71 g/mol
Exact Mass559.25
IUPAC Name4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid
SMILESCCc1ccc2cc(N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc2c1
InChIInChI=1S/C40H33NO2/c1-4-26-9-10-31-24-33(20-17-30(31)23-26)41(32-18-15-28(16-19-32)27-11-13-29(14-12-27)39(42)43)34-21-22-36-35-7-5-6-8-37(35)40(2,3)38(36)25-34/h5-25H,4H2,1-3H3,(H,42,43)
InChIKeyNBNDXGCGZGYCRA-UHFFFAOYSA-N
XLogP10.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(9,9-dimethylfluoren-2-yl)-naphthalen-2-ylamino]benzoic acid
CID 139978989
N-[4-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-2-ylamino]phenyl]phenyl]-9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine
CID 58982933
4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid
CID 139978978
4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid
CID 139978890
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
N-[4-[4-(N-[3-ethyl-4-(2-ethylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156525007
2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(2-hydroxyethyl)anilino]phenyl]anilino]phenyl]ethanol
CID 59863805
[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol
CID 164745620
9,9-dimethyl-N-[4-(3-phenylnaphthalen-2-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 139352574
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
9,9-dimethyl-N-[4-[4-(3-naphthalen-2-ylphenyl)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 166565824

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid (CID 139978835) is 4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid is CCc1ccc2cc(N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc2c1.
What is the InChIKey of 4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid?
The InChIKey is NBNDXGCGZGYCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33NO2/c1-4-26-9-10-31-24-33(20-17-30(31)23-26)41(32-18-15-28(16-19-32)27-11-13-29(14-12-27)39(42)43)34-21-22-36-35-7-5-6-8-37(35)40(2,3)38(36)25-34/h5-25H,4H2,1-3H3,(H,42,43).
What are the key properties of 4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid?
4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid has a molecular weight of 559.71 g/mol, XLogP of 10.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid is sourced from PubChem (CID 139978835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).