7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine

C41H25N3S — CID 122599890

About 7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine

7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine (PubChem CID 122599890) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine
• PubChem CID: 122599890
• Molecular Formula: C41H25N3S
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.18
• IUPAC Name: 7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine
• SMILES: c1ccc(-n2c3ccccc3c3c4c5ccc(-c6ccc7c(c6)sc6ncccc67)cc5n(-c5ccccc5)c4ccc32)cc1
• InChI: InChI=1S/C41H25N3S/c1-3-10-28(11-4-1)43-34-16-8-7-14-32(34)39-35(43)21-22-36-40(39)33-20-18-26(24-37(33)44(36)29-12-5-2-6-13-29)27-17-19-30-31-15-9-23-42-41(31)45-38(30)25-27/h1-25H
• InChIKey: FRCYXKLWSNDJOB-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 22.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine?

The IUPAC name of 7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine (CID 122599890) is 7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine.

What is the SMILES notation for 7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine?

The canonical SMILES for 7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine is c1ccc(-n2c3ccccc3c3c4c5ccc(-c6ccc7c(c6)sc6ncccc67)cc5n(-c5ccccc5)c4ccc32)cc1.

What is the InChIKey of 7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine?

The InChIKey is FRCYXKLWSNDJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c1-3-10-28(11-4-1)43-34-16-8-7-14-32(34)39-35(43)21-22-36-40(39)33-20-18-26(24-37(33)44(36)29-12-5-2-6-13-29)27-17-19-30-31-15-9-23-42-41(31)45-38(30)25-27/h1-25H.

What are the key properties of 7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine?

7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 591.74 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 122599890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).