3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine

C84H48N6OS3 — CID 137433776

About 3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine

3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine (PubChem CID 137433776) has the molecular formula C84H48N6OS3 and a molecular weight of 1253.55 g/mol. Its IUPAC name is 3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine
• PubChem CID: 137433776
• Molecular Formula: C84H48N6OS3
• Molecular Weight: 1253.55 g/mol
• Exact Mass: 1252.31
• IUPAC Name: 3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine
• SMILES: c1ccc2cc3c(cc2c1)c1ccc2c(-c4ccc5c(c4)sc4ccc(C6=Nc7c(sc8ccccc78)NC6n6c7cc8ccccc8cc7c7c8ccccc8ccc76)cc45)cccc2c1n3C1=Nc2oc3ccccc3c2NC1c1ccc2sc3ccccc3c2c1
• InChI: InChI=1S/C84H48N6OS3/c1-3-17-48-42-67-62(38-46(48)15-1)59-34-33-55-53(23-13-24-58(55)80(59)90(67)81-76(85-78-60-21-7-10-25-69(60)91-83(78)87-81)51-30-36-72-63(40-51)56-20-8-11-26-70(56)92-72)50-28-32-57-64-41-52(31-37-73(64)93-74(57)44-50)77-82(88-84-79(86-77)61-22-9-12-27-71(61)94-84)89-66-35-29-45-14-5-6-19-54(45)75(66)65-39-47-16-2-4-18-49(47)43-68(65)89/h1-44,76,82,85,88H
• InChIKey: IKYLKANIZARHKY-UHFFFAOYSA-N
• XLogP: 24.37
• TPSA: 71.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1253.55
LogP ≤ 5	24.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine?

The IUPAC name of 3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine (CID 137433776) is 3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine.

What is the SMILES notation for 3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine?

The canonical SMILES for 3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine is c1ccc2cc3c(cc2c1)c1ccc2c(-c4ccc5c(c4)sc4ccc(C6=Nc7c(sc8ccccc78)NC6n6c7cc8ccccc8cc7c7c8ccccc8ccc76)cc45)cccc2c1n3C1=Nc2oc3ccccc3c2NC1c1ccc2sc3ccccc3c2c1.

What is the InChIKey of 3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine?

The InChIKey is IKYLKANIZARHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H48N6OS3/c1-3-17-48-42-67-62(38-46(48)15-1)59-34-33-55-53(23-13-24-58(55)80(59)90(67)81-76(85-78-60-21-7-10-25-69(60)91-83(78)87-81)51-30-36-72-63(40-51)56-20-8-11-26-70(56)92-72)50-28-32-57-64-41-52(31-37-73(64)93-74(57)44-50)77-82(88-84-79(86-77)61-22-9-12-27-71(61)94-84)89-66-35-29-45-14-5-6-19-54(45)75(66)65-39-47-16-2-4-18-49(47)43-68(65)89/h1-44,76,82,85,88H.

What are the key properties of 3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine?

3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 1253.55 g/mol, XLogP of 24.37, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-[8-[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)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazin-2-yl]dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-yl]-2-dibenzothiophen-2-yl-1,2-dihydro-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 137433776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).