9-dibenzothiophen-1-yl-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C42H26N2S — CID 166961335

About 9-dibenzothiophen-1-yl-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-dibenzothiophen-1-yl-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 166961335) has the molecular formula C42H26N2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 9-dibenzothiophen-1-yl-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-dibenzothiophen-1-yl-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 166961335
• Molecular Formula: C42H26N2S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.18
• IUPAC Name: 9-dibenzothiophen-1-yl-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4c5c6ccccc6n(-c6cccc7sc8ccccc8c67)c5ccc43)c2)cc1
• InChI: InChI=1S/C42H26N2S/c1-2-12-27(13-3-1)28-14-10-15-29(26-28)43-33-19-7-4-16-30(33)41-36(43)24-25-37-42(41)31-17-5-8-20-34(31)44(37)35-21-11-23-39-40(35)32-18-6-9-22-38(32)45-39/h1-26H
• InChIKey: QDFSIQJFVQCXGH-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 9-dibenzothiophen-1-yl-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 166961335) is 9-dibenzothiophen-1-yl-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

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

The canonical SMILES for 9-dibenzothiophen-1-yl-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2cccc(-n3c4ccccc4c4c5c6ccccc6n(-c6cccc7sc8ccccc8c67)c5ccc43)c2)cc1.

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

The InChIKey is QDFSIQJFVQCXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S/c1-2-12-27(13-3-1)28-14-10-15-29(26-28)43-33-19-7-4-16-30(33)41-36(43)24-25-37-42(41)31-17-5-8-20-34(31)44(37)35-21-11-23-39-40(35)32-18-6-9-22-38(32)45-39/h1-26H.

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

9-dibenzothiophen-1-yl-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 590.75 g/mol, XLogP of 11.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzothiophen-1-yl-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 166961335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).