3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine

C42H23N3OS — CID 137433907

About 3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine

3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine (PubChem CID 137433907) has the molecular formula C42H23N3OS and a molecular weight of 617.73 g/mol. Its IUPAC name is 3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine
• PubChem CID: 137433907
• Molecular Formula: C42H23N3OS
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.16
• IUPAC Name: 3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine
• SMILES: c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1nc2oc3ccccc3c2nc1-c1cccc2sc3ccccc3c12
• InChI: InChI=1S/C42H23N3OS/c1-2-12-26-23-33-31(22-25(26)11-1)37-27-13-4-3-10-24(27)20-21-32(37)45(33)41-39(43-40-28-14-5-7-17-34(28)46-42(40)44-41)30-16-9-19-36-38(30)29-15-6-8-18-35(29)47-36/h1-23H
• InChIKey: RTATTXOWNPYSSA-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine?

The IUPAC name of 3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine (CID 137433907) is 3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine.

What is the SMILES notation for 3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine?

The canonical SMILES for 3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine is c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1nc2oc3ccccc3c2nc1-c1cccc2sc3ccccc3c12.

What is the InChIKey of 3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine?

The InChIKey is RTATTXOWNPYSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3OS/c1-2-12-26-23-33-31(22-25(26)11-1)37-27-13-4-3-10-24(27)20-21-32(37)45(33)41-39(43-40-28-14-5-7-17-34(28)46-42(40)44-41)30-16-9-19-36-38(30)29-15-6-8-18-35(29)47-36/h1-23H.

What are the key properties of 3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine?

3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 617.73 g/mol, XLogP of 11.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 137433907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).