N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline

C45H28N2O2S — CID 170160287

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline
SMILESc1cc2ccc(-c3ccccc3N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3ccc(-c4nc5ccccc5s4)cc3)oc-2c1
InChIInChI=1S/C45H28N2O2S/c1-4-12-39(37(10-1)42-27-21-30-8-7-14-40(30)48-42)47(34-24-18-31(19-25-34)45-46-38-11-3-6-15-44(38)50-45)33-22-16-29(17-23-33)32-20-26-36-35-9-2-5-13-41(35)49-43(36)28-32/h1-28H
InChIKeyGWNWBQSZOMCYHI-UHFFFAOYSA-N
MW660.80 g/mol
LogP13.36
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline (PubChem CID 170160287) has the molecular formula C45H28N2O2S and a molecular weight of 660.80 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline
PubChem CID170160287
Molecular FormulaC45H28N2O2S
Molecular Weight660.80 g/mol
Exact Mass660.19
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline
SMILESc1cc2ccc(-c3ccccc3N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3ccc(-c4nc5ccccc5s4)cc3)oc-2c1
InChIInChI=1S/C45H28N2O2S/c1-4-12-39(37(10-1)42-27-21-30-8-7-14-40(30)48-42)47(34-24-18-31(19-25-34)45-46-38-11-3-6-15-44(38)50-45)33-22-16-29(17-23-33)32-20-26-36-35-9-2-5-13-41(35)49-43(36)28-32/h1-28H
InChIKeyGWNWBQSZOMCYHI-UHFFFAOYSA-N
XLogP13.36
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 163587256
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline
CID 167263888
N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 167124248
N,2-diphenyl-4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-7-yl)-N-(4-phenylphenyl)aniline
CID 167127386
N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine
CID 166918056
2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole
CID 148553288
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59707513
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158722839
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline
CID 169061430
7-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167128006
N-(4-dibenzofuran-3-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)naphthalen-1-amine
CID 167326001
2-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole
CID 155356603

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline (CID 170160287) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline is c1cc2ccc(-c3ccccc3N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3ccc(-c4nc5ccccc5s4)cc3)oc-2c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline?
The InChIKey is GWNWBQSZOMCYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O2S/c1-4-12-39(37(10-1)42-27-21-30-8-7-14-40(30)48-42)47(34-24-18-31(19-25-34)45-46-38-11-3-6-15-44(38)50-45)33-22-16-29(17-23-33)32-20-26-36-35-9-2-5-13-41(35)49-43(36)28-32/h1-28H.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline has a molecular weight of 660.80 g/mol, XLogP of 13.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline is sourced from PubChem (CID 170160287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).