3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol

C36H30N2OS — CID 22052678

IUPAC3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol
SMILESCCC1(CC)c2cc(-c3nc4ccccc4s3)ccc2-c2ccc(N(c3ccccc3)c3cccc(O)c3)cc21
InChIInChI=1S/C36H30N2OS/c1-3-36(4-2)31-21-24(35-37-33-15-8-9-16-34(33)40-35)17-19-29(31)30-20-18-27(23-32(30)36)38(25-11-6-5-7-12-25)26-13-10-14-28(39)22-26/h5-23,39H,3-4H2,1-2H3
InChIKeyPGSXCUFTSXRYGH-UHFFFAOYSA-N
MW538.72 g/mol
LogP10.23
Rot. Bonds6

About 3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol

3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol (PubChem CID 22052678) has the molecular formula C36H30N2OS and a molecular weight of 538.72 g/mol. Its IUPAC name is 3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol.

Molecular Properties

Compound Name3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol
PubChem CID22052678
Molecular FormulaC36H30N2OS
Molecular Weight538.72 g/mol
Exact Mass538.21
IUPAC Name3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol
SMILESCCC1(CC)c2cc(-c3nc4ccccc4s3)ccc2-c2ccc(N(c3ccccc3)c3cccc(O)c3)cc21
InChIInChI=1S/C36H30N2OS/c1-3-36(4-2)31-21-24(35-37-33-15-8-9-16-34(33)40-35)17-19-29(31)30-20-18-27(23-32(30)36)38(25-11-6-5-7-12-25)26-13-10-14-28(39)22-26/h5-23,39H,3-4H2,1-2H3
InChIKeyPGSXCUFTSXRYGH-UHFFFAOYSA-N
XLogP10.23
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol?
The IUPAC name of 3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol (CID 22052678) is 3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol.
What is the SMILES notation for 3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol?
The canonical SMILES for 3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol is CCC1(CC)c2cc(-c3nc4ccccc4s3)ccc2-c2ccc(N(c3ccccc3)c3cccc(O)c3)cc21.
What is the InChIKey of 3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol?
The InChIKey is PGSXCUFTSXRYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2OS/c1-3-36(4-2)31-21-24(35-37-33-15-8-9-16-34(33)40-35)17-19-29(31)30-20-18-27(23-32(30)36)38(25-11-6-5-7-12-25)26-13-10-14-28(39)22-26/h5-23,39H,3-4H2,1-2H3.
What are the key properties of 3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol?
3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol has a molecular weight of 538.72 g/mol, XLogP of 10.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]anilino)phenol is sourced from PubChem (CID 22052678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).