4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid

C57H39NO2 — CID 139978935

IUPAC4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
InChIInChI=1S/C57H39NO2/c59-55(60)39-29-31-44(32-30-39)58(45-33-35-49-47-25-13-15-27-51(47)56(53(49)37-45,40-17-5-1-6-18-40)41-19-7-2-8-20-41)46-34-36-50-48-26-14-16-28-52(48)57(54(50)38-46,42-21-9-3-10-22-42)43-23-11-4-12-24-43/h1-38H,(H,59,60)
InChIKeyIZEYDEMDUKELKX-UHFFFAOYSA-N
MW769.94 g/mol
LogP13.58
Rot. Bonds8

About 4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid

4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid (PubChem CID 139978935) has the molecular formula C57H39NO2 and a molecular weight of 769.94 g/mol. Its IUPAC name is 4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid
PubChem CID139978935
Molecular FormulaC57H39NO2
Molecular Weight769.94 g/mol
Exact Mass769.30
IUPAC Name4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
InChIInChI=1S/C57H39NO2/c59-55(60)39-29-31-44(32-30-39)58(45-33-35-49-47-25-13-15-27-51(47)56(53(49)37-45,40-17-5-1-6-18-40)41-19-7-2-8-20-41)46-34-36-50-48-26-14-16-28-52(48)57(54(50)38-46,42-21-9-3-10-22-42)43-23-11-4-12-24-43/h1-38H,(H,59,60)
InChIKeyIZEYDEMDUKELKX-UHFFFAOYSA-N
XLogP13.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.94
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-N,5-N-tris(9,9-diphenylfluoren-2-yl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 132601190
N,9,9-triphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 86198899
N-(9,9-diphenylfluoren-2-yl)-9,9-diphenyl-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 118298160
9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121464320
[4-(N-(9,9-diphenylfluoren-2-yl)anilino)phenyl]boronic acid
CID 123393437
N-(4-methylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381203
N-(4-chlorophenyl)-N,9,9-triphenylfluoren-2-amine
CID 139762369
[7-(N-(9,9-diphenylfluoren-2-yl)anilino)-9,9-diphenylfluoren-2-yl]methanol
CID 139983986
4-N-(9,9-diphenylfluoren-2-yl)-4-N-(4,6-diphenylpyrimidin-2-yl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 157021353
5-bromo-1-N,3-N-bis(9,9-diphenylfluoren-2-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 88867924
6-N,16-N-bis(9,9-diphenylfluoren-2-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166033580
N-(9,9-diphenylfluoren-2-yl)-N-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-2-amine
CID 134193981

Frequently Asked Questions

What is the IUPAC name of 4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid?
The IUPAC name of 4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid (CID 139978935) is 4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid is O=C(O)c1ccc(N(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1.
What is the InChIKey of 4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid?
The InChIKey is IZEYDEMDUKELKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39NO2/c59-55(60)39-29-31-44(32-30-39)58(45-33-35-49-47-25-13-15-27-51(47)56(53(49)37-45,40-17-5-1-6-18-40)41-19-7-2-8-20-41)46-34-36-50-48-26-14-16-28-52(48)57(54(50)38-46,42-21-9-3-10-22-42)43-23-11-4-12-24-43/h1-38H,(H,59,60).
What are the key properties of 4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid?
4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid has a molecular weight of 769.94 g/mol, XLogP of 13.58, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid is sourced from PubChem (CID 139978935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).