9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene

C92H56N8S2 — CID 160639812

About 9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene

9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene (PubChem CID 160639812) has the molecular formula C92H56N8S2 and a molecular weight of 1337.65 g/mol. Its IUPAC name is 9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene.

Molecular Properties

• Compound Name: 9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene
• PubChem CID: 160639812
• Molecular Formula: C92H56N8S2
• Molecular Weight: 1337.65 g/mol
• Exact Mass: 1336.41
• IUPAC Name: 9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene
• SMILES: c1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)n2)cc1.c1ccc(-c2cc(-c3cccc4sc5ccccc5c34)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)n2)cc1
• InChI: InChI=1S/2C46H28N4S/c1-3-14-29(15-4-1)35-28-36(31-21-13-25-42-43(31)34-20-9-12-24-41(34)51-42)48-46(47-35)50-38-23-11-8-19-33(38)45-40(50)27-26-39-44(45)32-18-7-10-22-37(32)49(39)30-16-5-2-6-17-30;1-3-13-29(14-4-1)36-28-37(30-23-26-43-35(27-30)32-17-9-12-22-42(32)51-43)48-46(47-36)50-39-21-11-8-19-34(39)45-41(50)25-24-40-44(45)33-18-7-10-20-38(33)49(40)31-15-5-2-6-16-31/h2*1-28H
• InChIKey: RJAIWNOFPZOQFE-UHFFFAOYSA-N
• XLogP: 24.75
• TPSA: 71.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1337.65
LogP ≤ 5	24.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene?

The IUPAC name of 9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene (CID 160639812) is 9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene.

What is the SMILES notation for 9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene?

The canonical SMILES for 9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene is c1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)n2)cc1.c1ccc(-c2cc(-c3cccc4sc5ccccc5c34)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)n2)cc1.

What is the InChIKey of 9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene?

The InChIKey is RJAIWNOFPZOQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H28N4S/c1-3-14-29(15-4-1)35-28-36(31-21-13-25-42-43(31)34-20-9-12-24-41(34)51-42)48-46(47-35)50-38-23-11-8-19-33(38)45-40(50)27-26-39-44(45)32-18-7-10-22-37(32)49(39)30-16-5-2-6-17-30;1-3-13-29(14-4-1)36-28-37(30-23-26-43-35(27-30)32-17-9-12-22-42(32)51-43)48-46(47-36)50-39-21-11-8-19-34(39)45-41(50)25-24-40-44(45)33-18-7-10-20-38(33)49(40)31-15-5-2-6-16-31/h2*1-28H.

What are the key properties of 9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene?

9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene has a molecular weight of 1337.65 g/mol, XLogP of 24.75, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-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-nonaene;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-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-nonaene is sourced from PubChem (CID 160639812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).