3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine

C39H44N2S — CID 143584898

About 3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine

3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine (PubChem CID 143584898) has the molecular formula C39H44N2S and a molecular weight of 572.86 g/mol. Its IUPAC name is 3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine.

Molecular Properties

• Compound Name: 3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine
• PubChem CID: 143584898
• Molecular Formula: C39H44N2S
• Molecular Weight: 572.86 g/mol
• Exact Mass: 572.32
• IUPAC Name: 3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine
• SMILES: CCCCc1ccc2nc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc(C(N)(CC)CC)cc5)ccc3-4)sc2c1
• InChI: InChI=1S/C39H44N2S/c1-6-11-12-26-13-22-35-36(23-26)42-37(41-35)29-17-21-32-31-20-16-28(24-33(31)38(7-2,8-3)34(32)25-29)27-14-18-30(19-15-27)39(40,9-4)10-5/h13-25H,6-12,40H2,1-5H3
• InChIKey: NNTXXAVXXMKVRH-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 38.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.86
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine?

The IUPAC name of 3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine (CID 143584898) is 3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine.

What is the SMILES notation for 3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine?

The canonical SMILES for 3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine is CCCCc1ccc2nc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc(C(N)(CC)CC)cc5)ccc3-4)sc2c1.

What is the InChIKey of 3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine?

The InChIKey is NNTXXAVXXMKVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2S/c1-6-11-12-26-13-22-35-36(23-26)42-37(41-35)29-17-21-32-31-20-16-28(24-33(31)38(7-2,8-3)34(32)25-29)27-14-18-30(19-15-27)39(40,9-4)10-5/h13-25H,6-12,40H2,1-5H3.

What are the key properties of 3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine?

3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine has a molecular weight of 572.86 g/mol, XLogP of 11.03, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-(6-butyl-1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]pentan-3-amine is sourced from PubChem (CID 143584898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).