6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine

C108H50N18O6 — CID 139484189

About 6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine

6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 139484189) has the molecular formula C108H50N18O6 and a molecular weight of 1695.71 g/mol. Its IUPAC name is 6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 139484189
• Molecular Formula: C108H50N18O6
• Molecular Weight: 1695.71 g/mol
• Exact Mass: 1694.42
• IUPAC Name: 6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: c1cnc2oc3ccc(-c4ncc5c6ccccc6c6cnc(-c7cc(-c8cc(-c9ncc%10c%11ccccc%11c%11cnc(-c%12cc(-c%13cc(-c%14ncc%15c%16ccccc%16c%16cnc(-c%17ccc%18oc%19ccncc%19c%18c%17)nc%16c%15n%14)cc%14c%13oc%13ccncc%13%14)c%13oc%14cnccc%14c%13c%12)nc%11c%10n9)cc9c8oc8cnccc89)c8oc9ncccc9c8c7)nc6c5n4)cc3c2c1
• InChI: InChI=1S/C108H50N18O6/c1-3-11-59-57(9-1)79-43-115-101(51-18-20-86-67(31-51)65-15-7-25-113-107(65)131-86)121-91(79)93-81(59)45-119-105(123-93)55-35-71-66-16-8-26-114-108(66)132-100(71)75(39-55)74-37-54(34-70-64-22-28-112-50-90(64)130-98(70)74)104-118-48-84-62-14-6-5-13-61(62)83-47-117-103(125-95(83)96(84)126-104)53-33-69-63-21-27-111-49-89(63)129-97(69)72(36-53)73-38-56(40-76-78-42-110-30-24-88(78)128-99(73)76)106-120-46-82-60-12-4-2-10-58(60)80-44-116-102(122-92(80)94(82)124-106)52-17-19-85-68(32-52)77-41-109-29-23-87(77)127-85/h1-50H
• InChIKey: DELDMPRMEQSFTA-UHFFFAOYSA-N
• XLogP: 25.91
• TPSA: 310.86 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.71
LogP ≤ 5	25.91
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 6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine (CID 139484189) is 6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine is c1cnc2oc3ccc(-c4ncc5c6ccccc6c6cnc(-c7cc(-c8cc(-c9ncc%10c%11ccccc%11c%11cnc(-c%12cc(-c%13cc(-c%14ncc%15c%16ccccc%16c%16cnc(-c%17ccc%18oc%19ccncc%19c%18c%17)nc%16c%15n%14)cc%14c%13oc%13ccncc%13%14)c%13oc%14cnccc%14c%13c%12)nc%11c%10n9)cc9c8oc8cnccc89)c8oc9ncccc9c8c7)nc6c5n4)cc3c2c1.

What is the InChIKey of 6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is DELDMPRMEQSFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H50N18O6/c1-3-11-59-57(9-1)79-43-115-101(51-18-20-86-67(31-51)65-15-7-25-113-107(65)131-86)121-91(79)93-81(59)45-119-105(123-93)55-35-71-66-16-8-26-114-108(66)132-100(71)75(39-55)74-37-54(34-70-64-22-28-112-50-90(64)130-98(70)74)104-118-48-84-62-14-6-5-13-61(62)83-47-117-103(125-95(83)96(84)126-104)53-33-69-63-21-27-111-49-89(63)129-97(69)72(36-53)73-38-56(40-76-78-42-110-30-24-88(78)128-99(73)76)106-120-46-82-60-12-4-2-10-58(60)80-44-116-102(122-92(80)94(82)124-106)52-17-19-85-68(32-52)77-41-109-29-23-87(77)127-85/h1-50H.

What are the key properties of 6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine?

6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1695.71 g/mol, XLogP of 25.91, 8 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[17-([1]benzofuro[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]-8-[6-[17-[8-[8-[17-([1]benzofuro[3,2-c]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]-[1]benzofuro[3,2-c]pyridin-6-yl]-[1]benzofuro[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]benzofuro[2,3-c]pyridin-8-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 139484189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).