8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine

C108H50N18O2S4 — CID 139484280

About 8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine

8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 139484280) has the molecular formula C108H50N18O2S4 and a molecular weight of 1759.98 g/mol. Its IUPAC name is 8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

• Compound Name: 8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine
• PubChem CID: 139484280
• Molecular Formula: C108H50N18O2S4
• Molecular Weight: 1759.98 g/mol
• Exact Mass: 1758.32
• IUPAC Name: 8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine
• SMILES: c1cnc2c(c1)oc1ccc(-c3ncc4c5ccccc5c5cnc(-c6cc(-c7cc(-c8ncc9c%10ccccc%10c%10cnc(-c%11cc(-c%12cc(-c%13ncc%14c%15ccccc%15c%15cnc(-c%16ccc%17sc%18cnccc%18c%17c%16)nc%15c%14n%13)cc%13c%12sc%12cnccc%12%13)c%12sc%13ncccc%13c%12c%11)nc%10c9n8)cc8c7sc7ncccc78)c7oc8cccnc8c7c6)nc5c4n3)cc12
• InChI: InChI=1S/C108H50N18O2S4/c1-3-13-59-57(11-1)77-43-115-101(51-21-23-83-75(34-51)89-84(127-83)19-9-27-111-89)121-91(77)93-79(59)45-117-103(123-93)53-35-68(97-76(42-53)90-85(128-97)20-10-28-112-90)72-39-55(37-70-65-17-7-29-113-107(65)131-99(70)72)105-119-47-81-61-15-5-6-16-62(61)82-48-120-106(126-96(82)95(81)125-105)56-38-71-66-18-8-30-114-108(66)132-100(71)74(41-56)73-40-54(36-69-64-26-32-110-50-88(64)130-98(69)73)104-118-46-80-60-14-4-2-12-58(60)78-44-116-102(122-92(78)94(80)124-104)52-22-24-86-67(33-52)63-25-31-109-49-87(63)129-86/h1-50H
• InChIKey: ZURQOWFYFFZQJW-UHFFFAOYSA-N
• XLogP: 27.78
• TPSA: 258.30 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1759.98
LogP ≤ 5	27.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine?

The IUPAC name of 8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine (CID 139484280) is 8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine.

What is the SMILES notation for 8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine?

The canonical SMILES for 8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine is c1cnc2c(c1)oc1ccc(-c3ncc4c5ccccc5c5cnc(-c6cc(-c7cc(-c8ncc9c%10ccccc%10c%10cnc(-c%11cc(-c%12cc(-c%13ncc%14c%15ccccc%15c%15cnc(-c%16ccc%17sc%18cnccc%18c%17c%16)nc%15c%14n%13)cc%13c%12sc%12cnccc%12%13)c%12sc%13ncccc%13c%12c%11)nc%10c9n8)cc8c7sc7ncccc78)c7oc8cccnc8c7c6)nc5c4n3)cc12.

What is the InChIKey of 8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine?

The InChIKey is ZURQOWFYFFZQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H50N18O2S4/c1-3-13-59-57(11-1)77-43-115-101(51-21-23-83-75(34-51)89-84(127-83)19-9-27-111-89)121-91(77)93-79(59)45-117-103(123-93)53-35-68(97-76(42-53)90-85(128-97)20-10-28-112-90)72-39-55(37-70-65-17-7-29-113-107(65)131-99(70)72)105-119-47-81-61-15-5-6-16-62(61)82-48-120-106(126-96(82)95(81)125-105)56-38-71-66-18-8-30-114-108(66)132-100(71)74(41-56)73-40-54(36-69-64-26-32-110-50-88(64)130-98(69)73)104-118-46-80-60-14-4-2-12-58(60)78-44-116-102(122-92(78)94(80)124-104)52-22-24-86-67(33-52)63-25-31-109-49-87(63)129-86/h1-50H.

What are the key properties of 8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine?

8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 1759.98 g/mol, XLogP of 27.78, 8 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[17-([1]benzofuro[3,2-b]pyridin-8-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-6-[6-[17-[8-[6-[17-([1]benzothiolo[2,3-c]pyridin-6-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-c]pyridin-8-yl]-[1]benzothiolo[2,3-b]pyridin-6-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]-[1]benzothiolo[2,3-b]pyridin-8-yl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 139484280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).