9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)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-nonaene

C48H30N2S — CID 166961037

About 9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)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-nonaene

9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)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-nonaene (PubChem CID 166961037) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)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-nonaene.

Molecular Properties

• Compound Name: 9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)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-nonaene
• PubChem CID: 166961037
• Molecular Formula: C48H30N2S
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.21
• IUPAC Name: 9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)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-nonaene
• SMILES: c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7cccc8sc9ccccc9c78)c6ccc54)cc3)c2)cc1
• InChI: InChI=1S/C48H30N2S/c1-2-12-31(13-3-1)33-14-10-15-34(30-33)32-24-26-35(27-25-32)49-39-19-7-4-16-36(39)47-42(49)28-29-43-48(47)37-17-5-8-20-40(37)50(43)41-21-11-23-45-46(41)38-18-6-9-22-44(38)51-45/h1-30H
• InChIKey: MUGZDGPLKZDFED-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)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-nonaene?

The IUPAC name of 9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)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-nonaene (CID 166961037) is 9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)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-nonaene.

What is the SMILES notation for 9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)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-nonaene?

The canonical SMILES for 9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)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-nonaene is c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7cccc8sc9ccccc9c78)c6ccc54)cc3)c2)cc1.

What is the InChIKey of 9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)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-nonaene?

The InChIKey is MUGZDGPLKZDFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-12-31(13-3-1)33-14-10-15-34(30-33)32-24-26-35(27-25-32)49-39-19-7-4-16-36(39)47-42(49)28-29-43-48(47)37-17-5-8-20-40(37)50(43)41-21-11-23-45-46(41)38-18-6-9-22-44(38)51-45/h1-30H.

What are the key properties of 9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)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-nonaene?

9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)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-nonaene has a molecular weight of 666.85 g/mol, XLogP of 13.58, 4 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-[4-(3-phenylphenyl)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-nonaene is sourced from PubChem (CID 166961037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).