4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid

C35H29NO2 — CID 139978978

IUPAC4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid
SMILESCc1ccc2c(c1)C(C)(C)c1cc(N(c3ccccc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)ccc1-2
InChIInChI=1S/C35H29NO2/c1-23-9-19-30-31-20-18-29(22-33(31)35(2,3)32(30)21-23)36(27-7-5-4-6-8-27)28-16-14-25(15-17-28)24-10-12-26(13-11-24)34(37)38/h4-22H,1-3H3,(H,37,38)
InChIKeyKWAILQXFCHWTNV-UHFFFAOYSA-N
MW495.62 g/mol
LogP9.14
Rot. Bonds5

About 4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid

4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid (PubChem CID 139978978) has the molecular formula C35H29NO2 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid
PubChem CID139978978
Molecular FormulaC35H29NO2
Molecular Weight495.62 g/mol
Exact Mass495.22
IUPAC Name4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid
SMILESCc1ccc2c(c1)C(C)(C)c1cc(N(c3ccccc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)ccc1-2
InChIInChI=1S/C35H29NO2/c1-23-9-19-30-31-20-18-29(22-33(31)35(2,3)32(30)21-23)36(27-7-5-4-6-8-27)28-16-14-25(15-17-28)24-10-12-26(13-11-24)34(37)38/h4-22H,1-3H3,(H,37,38)
InChIKeyKWAILQXFCHWTNV-UHFFFAOYSA-N
XLogP9.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid
CID 139978890
[7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene
CID 143585216
1-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]phenyl]-2,2,2-trifluoroethanone
CID 132534913
9,9-dimethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118146352
9,9-dimethyl-N-(3-methylphenyl)-7-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 118428426
N-(9,9-dimethylfluoren-2-yl)-2-methyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 118298490
2-N,7-N-bis[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 23561352
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
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;1-N,4-N-bis(4-methylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine;9,9-dimethyl-2-N,7-N-bis(4-methylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine;ethane;4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline;4-methyl-N-(4-methylphenyl)-N-phenylaniline
CID 160684370
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(3-methylphenyl)-7-(4-phenylphenyl)fluoren-2-amine;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-methylphenyl)-7-(4-phenylphenyl)fluoren-2-amine;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-phenyl-7-(4-phenylphenyl)fluoren-2-amine
CID 162180969
4-[(9,9-dimethylfluoren-2-yl)-naphthalen-2-ylamino]benzoic acid
CID 139978989
4-[4-[(9,9-dimethylfluoren-2-yl)-(6-ethylnaphthalen-2-yl)amino]phenyl]benzoic acid
CID 139978835

Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid?
The IUPAC name of 4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid (CID 139978978) is 4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid is Cc1ccc2c(c1)C(C)(C)c1cc(N(c3ccccc3)c3ccc(-c4ccc(C(=O)O)cc4)cc3)ccc1-2.
What is the InChIKey of 4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid?
The InChIKey is KWAILQXFCHWTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO2/c1-23-9-19-30-31-20-18-29(22-33(31)35(2,3)32(30)21-23)36(27-7-5-4-6-8-27)28-16-14-25(15-17-28)24-10-12-26(13-11-24)34(37)38/h4-22H,1-3H3,(H,37,38).
What are the key properties of 4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid?
4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid has a molecular weight of 495.62 g/mol, XLogP of 9.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid is sourced from PubChem (CID 139978978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).