2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole

C37H21N3OS — CID 167453216

About 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole

2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole (PubChem CID 167453216) has the molecular formula C37H21N3OS and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
• PubChem CID: 167453216
• Molecular Formula: C37H21N3OS
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.14
• IUPAC Name: 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
• SMILES: c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5nc6c(ccc7sc8ccccc8c76)o5)c4ccc32)cc1
• InChI: InChI=1S/C37H21N3OS/c1-2-10-22(11-3-1)39-26-15-7-4-12-23(26)33-28(39)18-19-29-34(33)24-13-5-8-16-27(24)40(29)37-38-36-30(41-37)20-21-32-35(36)25-14-6-9-17-31(25)42-32/h1-21H
• InChIKey: FWWBSDZQMUPLJV-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 35.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?

The IUPAC name of 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole (CID 167453216) is 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole.

What is the SMILES notation for 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?

The canonical SMILES for 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole is c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5nc6c(ccc7sc8ccccc8c76)o5)c4ccc32)cc1.

What is the InChIKey of 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?

The InChIKey is FWWBSDZQMUPLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3OS/c1-2-10-22(11-3-1)39-26-15-7-4-12-23(26)33-28(39)18-19-29-34(33)24-13-5-8-16-27(24)40(29)37-38-36-30(41-37)20-21-32-35(36)25-14-6-9-17-31(25)42-32/h1-21H.

What are the key properties of 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?

2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole has a molecular weight of 555.66 g/mol, XLogP of 10.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 167453216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).