3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid

C42H45NO2 — CID 139978889

IUPAC3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(N(c3cccc(C(=O)O)c3)c3cccc4ccccc34)cc21
InChIInChI=1S/C42H45NO2/c1-3-5-7-13-27-42(28-14-8-6-4-2)38-23-12-11-22-36(38)37-26-25-34(30-39(37)42)43(33-20-15-19-32(29-33)41(44)45)40-24-16-18-31-17-9-10-21-35(31)40/h9-12,15-26,29-30H,3-8,13-14,27-28H2,1-2H3,(H,44,45)
InChIKeyKBGLUHULEJUNRI-UHFFFAOYSA-N
MW595.83 g/mol
LogP12.22
Rot. Bonds14

About 3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid

3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid (PubChem CID 139978889) has the molecular formula C42H45NO2 and a molecular weight of 595.83 g/mol. Its IUPAC name is 3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid.

Molecular Properties

Compound Name3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid
PubChem CID139978889
Molecular FormulaC42H45NO2
Molecular Weight595.83 g/mol
Exact Mass595.35
IUPAC Name3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(N(c3cccc(C(=O)O)c3)c3cccc4ccccc34)cc21
InChIInChI=1S/C42H45NO2/c1-3-5-7-13-27-42(28-14-8-6-4-2)38-23-12-11-22-36(38)37-26-25-34(30-39(37)42)43(33-20-15-19-32(29-33)41(44)45)40-24-16-18-31-17-9-10-21-35(31)40/h9-12,15-26,29-30H,3-8,13-14,27-28H2,1-2H3,(H,44,45)
InChIKeyKBGLUHULEJUNRI-UHFFFAOYSA-N
XLogP12.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.83
LogP ≤ 512.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
CID 101050467
1-N,4-N-bis(9,9-dibutylfluoren-2-yl)-2-methyl-1-N,4-N-dinaphthalen-1-ylbenzene-1,4-diamine
CID 20759571
4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid
CID 139978857
4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid
CID 139978890
9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine
CID 58389511
N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine
CID 153435519
11-N',17-N'-dinaphthalen-1-yl-11-N',17-N'-diphenylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11',17'-diamine
CID 130262417
2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid
CID 101448358

Frequently Asked Questions

What is the IUPAC name of 3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid?
The IUPAC name of 3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid (CID 139978889) is 3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid.
What is the SMILES notation for 3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid?
The canonical SMILES for 3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(N(c3cccc(C(=O)O)c3)c3cccc4ccccc34)cc21.
What is the InChIKey of 3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid?
The InChIKey is KBGLUHULEJUNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45NO2/c1-3-5-7-13-27-42(28-14-8-6-4-2)38-23-12-11-22-36(38)37-26-25-34(30-39(37)42)43(33-20-15-19-32(29-33)41(44)45)40-24-16-18-31-17-9-10-21-35(31)40/h9-12,15-26,29-30H,3-8,13-14,27-28H2,1-2H3,(H,44,45).
What are the key properties of 3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid?
3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid has a molecular weight of 595.83 g/mol, XLogP of 12.22, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid is sourced from PubChem (CID 139978889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).