2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine

C44H34Cl2N2S2 — CID 11721804

About 2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine

2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine (PubChem CID 11721804) has the molecular formula C44H34Cl2N2S2 and a molecular weight of 725.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
• PubChem CID: 11721804
• Molecular Formula: C44H34Cl2N2S2
• Molecular Weight: 725.81 g/mol
• Exact Mass: 724.15
• IUPAC Name: 2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
• SMILES: Clc1ccc(C2CC(c3ccc(CCc4ccc(C5=Nc6ccccc6SC(c6ccc(Cl)cc6)C5)cc4)cc3)=Nc3ccccc3S2)cc1
• InChI: InChI=1S/C44H34Cl2N2S2/c45-35-23-19-33(20-24-35)43-27-39(47-37-5-1-3-7-41(37)49-43)31-15-11-29(12-16-31)9-10-30-13-17-32(18-14-30)40-28-44(34-21-25-36(46)26-22-34)50-42-8-4-2-6-38(42)48-40/h1-8,11-26,43-44H,9-10,27-28H2
• InChIKey: ZIRONTXYYDTVQS-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 24.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.81
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine?

The IUPAC name of 2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine (CID 11721804) is 2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine.

What is the SMILES notation for 2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine?

The canonical SMILES for 2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine is Clc1ccc(C2CC(c3ccc(CCc4ccc(C5=Nc6ccccc6SC(c6ccc(Cl)cc6)C5)cc4)cc3)=Nc3ccccc3S2)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine?

The InChIKey is ZIRONTXYYDTVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34Cl2N2S2/c45-35-23-19-33(20-24-35)43-27-39(47-37-5-1-3-7-41(37)49-43)31-15-11-29(12-16-31)9-10-30-13-17-32(18-14-30)40-28-44(34-21-25-36(46)26-22-34)50-42-8-4-2-6-38(42)48-40/h1-8,11-26,43-44H,9-10,27-28H2.

What are the key properties of 2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine?

2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 725.81 g/mol, XLogP of 13.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 11721804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).