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

C37H31NO2 — CID 71378081

IUPAC4-[bis(9,9-dimethylfluoren-2-yl)amino]benzoic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(C(=O)O)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C37H31NO2/c1-36(2)31-11-7-5-9-27(31)29-19-17-25(21-33(29)36)38(24-15-13-23(14-16-24)35(39)40)26-18-20-30-28-10-6-8-12-32(28)37(3,4)34(30)22-26/h5-22H,1-4H3,(H,39,40)
InChIKeyUZCYGTFOAXIOHT-UHFFFAOYSA-N
MW521.66 g/mol
LogP9.47
Rot. Bonds4

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

4-[bis(9,9-dimethylfluoren-2-yl)amino]benzoic acid (PubChem CID 71378081) has the molecular formula C37H31NO2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 4-[bis(9,9-dimethylfluoren-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[bis(9,9-dimethylfluoren-2-yl)amino]benzoic acid
PubChem CID71378081
Molecular FormulaC37H31NO2
Molecular Weight521.66 g/mol
Exact Mass521.24
IUPAC Name4-[bis(9,9-dimethylfluoren-2-yl)amino]benzoic acid
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(C(=O)O)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
InChIInChI=1S/C37H31NO2/c1-36(2)31-11-7-5-9-27(31)29-19-17-25(21-33(29)36)38(24-15-13-23(14-16-24)35(39)40)26-18-20-30-28-10-6-8-12-32(28)37(3,4)34(30)22-26/h5-22H,1-4H3,(H,39,40)
InChIKeyUZCYGTFOAXIOHT-UHFFFAOYSA-N
XLogP9.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(9,9-dimethylfluoren-2-yl)amino]benzoic acid?
The IUPAC name of 4-[bis(9,9-dimethylfluoren-2-yl)amino]benzoic acid (CID 71378081) is 4-[bis(9,9-dimethylfluoren-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[bis(9,9-dimethylfluoren-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[bis(9,9-dimethylfluoren-2-yl)amino]benzoic acid is CC1(C)c2ccccc2-c2ccc(N(c3ccc(C(=O)O)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.
What is the InChIKey of 4-[bis(9,9-dimethylfluoren-2-yl)amino]benzoic acid?
The InChIKey is UZCYGTFOAXIOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31NO2/c1-36(2)31-11-7-5-9-27(31)29-19-17-25(21-33(29)36)38(24-15-13-23(14-16-24)35(39)40)26-18-20-30-28-10-6-8-12-32(28)37(3,4)34(30)22-26/h5-22H,1-4H3,(H,39,40).
What are the key properties of 4-[bis(9,9-dimethylfluoren-2-yl)amino]benzoic acid?
4-[bis(9,9-dimethylfluoren-2-yl)amino]benzoic acid has a molecular weight of 521.66 g/mol, XLogP of 9.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(9,9-dimethylfluoren-2-yl)amino]benzoic acid is sourced from PubChem (CID 71378081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).