10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole

C52H28N4O2S — CID 137458822

About 10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole

10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole (PubChem CID 137458822) has the molecular formula C52H28N4O2S and a molecular weight of 772.89 g/mol. Its IUPAC name is 10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

• Compound Name: 10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole
• PubChem CID: 137458822
• Molecular Formula: C52H28N4O2S
• Molecular Weight: 772.89 g/mol
• Exact Mass: 772.19
• IUPAC Name: 10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole
• SMILES: c1ccc2c(c1)oc1cc3c(cc12)c1cc(-c2ccc4sc(-n5c6ccccc6c6cc7c(cc65)oc5ccccc57)nc4c2)ccc1n3-c1ccc2cnccc2c1
• InChI: InChI=1S/C52H28N4O2S/c1-4-10-43-34(7-1)38-24-40-35-8-2-5-11-47(35)58-50(40)27-46(38)56(43)52-54-42-23-30(15-18-51(42)59-52)29-14-17-44-37(22-29)39-25-41-36-9-3-6-12-48(36)57-49(41)26-45(39)55(44)33-16-13-32-28-53-20-19-31(32)21-33/h1-28H
• InChIKey: CZJKWRPIAFXNMA-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 61.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.89
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole?

The IUPAC name of 10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole (CID 137458822) is 10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole.

What is the SMILES notation for 10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole?

The canonical SMILES for 10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole is c1ccc2c(c1)oc1cc3c(cc12)c1cc(-c2ccc4sc(-n5c6ccccc6c6cc7c(cc65)oc5ccccc57)nc4c2)ccc1n3-c1ccc2cnccc2c1.

What is the InChIKey of 10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole?

The InChIKey is CZJKWRPIAFXNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28N4O2S/c1-4-10-43-34(7-1)38-24-40-35-8-2-5-11-47(35)58-50(40)27-46(38)56(43)52-54-42-23-30(15-18-51(42)59-52)29-14-17-44-37(22-29)39-25-41-36-9-3-6-12-48(36)57-49(41)26-45(39)55(44)33-16-13-32-28-53-20-19-31(32)21-33/h1-28H.

What are the key properties of 10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole?

10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole has a molecular weight of 772.89 g/mol, XLogP of 14.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-1,3-benzothiazol-5-yl]-7-isoquinolin-6-yl-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 137458822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).