6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile

C37H21N3S2 — CID 167017396

About 6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile

6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile (PubChem CID 167017396) has the molecular formula C37H21N3S2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
• PubChem CID: 167017396
• Molecular Formula: C37H21N3S2
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.12
• IUPAC Name: 6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
• SMILES: N#Cc1ccc2cc(-c3cc(-c4ccc(-c5nc6ccccc6s5)cc4)cc(-c4nc5ccccc5s4)c3)ccc2c1
• InChI: InChI=1S/C37H21N3S2/c38-22-23-9-10-27-18-28(16-15-26(27)17-23)30-19-29(20-31(21-30)37-40-33-6-2-4-8-35(33)42-37)24-11-13-25(14-12-24)36-39-32-5-1-3-7-34(32)41-36/h1-21H
• InChIKey: RFXYIBQXURMMSO-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 49.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile?

The IUPAC name of 6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile (CID 167017396) is 6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile.

What is the SMILES notation for 6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile?

The canonical SMILES for 6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile is N#Cc1ccc2cc(-c3cc(-c4ccc(-c5nc6ccccc6s5)cc4)cc(-c4nc5ccccc5s4)c3)ccc2c1.

What is the InChIKey of 6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile?

The InChIKey is RFXYIBQXURMMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3S2/c38-22-23-9-10-27-18-28(16-15-26(27)17-23)30-19-29(20-31(21-30)37-40-33-6-2-4-8-35(33)42-37)24-11-13-25(14-12-24)36-39-32-5-1-3-7-34(32)41-36/h1-21H.

What are the key properties of 6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile?

6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile has a molecular weight of 571.73 g/mol, XLogP of 10.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 167017396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).