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8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole

C28H30N2S — CID 156741800

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole
SMILESCC(C)c1ccc(-c2c3c(c(-c4ccc(C(C)(C)C)cc4)c4nsnc24)CCC3)cc1
InChIInChI=1S/C28H30N2S/c1-17(2)18-9-11-19(12-10-18)24-22-7-6-8-23(22)25(27-26(24)29-31-30-27)20-13-15-21(16-14-20)28(3,4)5/h9-17H,6-8H2,1-5H3
InChIKeyCEDDMVPCZRKCOP-UHFFFAOYSA-N
MW426.63 g/mol
LogP7.93
Rot. Bonds3

About 8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole

8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole (PubChem CID 156741800) has the molecular formula C28H30N2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole.

Molecular Properties

Compound Name8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole
PubChem CID156741800
Molecular FormulaC28H30N2S
Molecular Weight426.63 g/mol
Exact Mass426.21
IUPAC Name8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole
SMILESCC(C)c1ccc(-c2c3c(c(-c4ccc(C(C)(C)C)cc4)c4nsnc24)CCC3)cc1
InChIInChI=1S/C28H30N2S/c1-17(2)18-9-11-19(12-10-18)24-22-7-6-8-23(22)25(27-26(24)29-31-30-27)20-13-15-21(16-14-20)28(3,4)5/h9-17H,6-8H2,1-5H3
InChIKeyCEDDMVPCZRKCOP-UHFFFAOYSA-N
XLogP7.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole?
The IUPAC name of 8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole (CID 156741800) is 8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole.
What is the SMILES notation for 8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole?
The canonical SMILES for 8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole is CC(C)c1ccc(-c2c3c(c(-c4ccc(C(C)(C)C)cc4)c4nsnc24)CCC3)cc1.
What is the InChIKey of 8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole?
The InChIKey is CEDDMVPCZRKCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2S/c1-17(2)18-9-11-19(12-10-18)24-22-7-6-8-23(22)25(27-26(24)29-31-30-27)20-13-15-21(16-14-20)28(3,4)5/h9-17H,6-8H2,1-5H3.
What are the key properties of 8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole?
8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole has a molecular weight of 426.63 g/mol, XLogP of 7.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[f][2,1,3]benzothiadiazole is sourced from PubChem (CID 156741800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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