9-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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

C46H28N2S — CID 138623566

About 9-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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 138623566) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 9-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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: 138623566
• Molecular Formula: C46H28N2S
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.20
• IUPAC Name: 9-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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(-c2cc(-n3c4ccccc4c4c5c6ccccc6n(-c6cccc7ccccc67)c5ccc43)cc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C46H28N2S/c1-2-13-30(14-3-1)36-27-31(28-37-33-18-8-11-24-43(33)49-46(36)37)47-39-21-9-6-19-34(39)44-41(47)25-26-42-45(44)35-20-7-10-22-40(35)48(42)38-23-12-16-29-15-4-5-17-32(29)38/h1-28H
• InChIKey: SBSIHYNSXORYIA-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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 138623566) is 9-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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(-c2cc(-n3c4ccccc4c4c5c6ccccc6n(-c6cccc7ccccc67)c5ccc43)cc3c2sc2ccccc23)cc1.

What is the InChIKey of 9-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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 SBSIHYNSXORYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-2-13-30(14-3-1)36-27-31(28-37-33-18-8-11-24-43(33)49-46(36)37)47-39-21-9-6-19-34(39)44-41(47)25-26-42-45(44)35-20-7-10-22-40(35)48(42)38-23-12-16-29-15-4-5-17-32(29)38/h1-28H.

What are the key properties of 9-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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 640.81 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-naphthalen-1-yl-14-(4-phenyldibenzothiophen-2-yl)-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 138623566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).