4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

C114H56N12O2S4 — CID 139484028

About 4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (PubChem CID 139484028) has the molecular formula C114H56N12O2S4 and a molecular weight of 1754.05 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

Molecular Properties

• Compound Name: 4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
• PubChem CID: 139484028
• Molecular Formula: C114H56N12O2S4
• Molecular Weight: 1754.05 g/mol
• Exact Mass: 1752.35
• IUPAC Name: 4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
• SMILES: c1ccc2c(c1)oc1ccc(-c3ncc4c5ccccc5c5cnc(-c6cc(-c7cc(-c8ncc9c%10ccccc%10c%10cnc(-c%11cc(-c%12cc(-c%13ncc%14c%15ccccc%15c%15cnc(-c%16ccc%17sc%18ccccc%18c%17c%16)nc%15c%14n%13)cc%13c%12sc%12ccccc%12%13)c%12sc%13ccccc%13c%12c%11)nc%10c9n8)cc8c7sc7ccccc78)c7oc8ccccc8c7c6)nc5c4n3)cc12
• InChI: InChI=1S/C114H56N12O2S4/c1-3-21-65-63(19-1)85-51-115-109(57-37-39-93-75(41-57)69-25-7-13-31-91(69)127-93)121-99(85)101-87(65)53-117-111(123-101)59-43-77-70-26-8-14-32-92(70)128-105(77)78(44-59)82-48-60(45-79-72-28-10-16-34-95(72)130-106(79)82)112-118-55-89-67-23-5-6-24-68(67)90-56-120-114(126-104(90)103(89)125-112)62-47-81-74-30-12-18-36-97(74)132-108(81)84(50-62)83-49-61(46-80-73-29-11-17-35-96(73)131-107(80)83)113-119-54-88-66-22-4-2-20-64(66)86-52-116-110(122-100(86)102(88)124-113)58-38-40-98-76(42-58)71-27-9-15-33-94(71)129-98/h1-56H
• InChIKey: ZKYZNOPCEDGRMZ-UHFFFAOYSA-N
• XLogP: 31.41
• TPSA: 180.96 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1754.05
LogP ≤ 5	31.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The IUPAC name of 4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (CID 139484028) is 4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

What is the SMILES notation for 4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The canonical SMILES for 4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is c1ccc2c(c1)oc1ccc(-c3ncc4c5ccccc5c5cnc(-c6cc(-c7cc(-c8ncc9c%10ccccc%10c%10cnc(-c%11cc(-c%12cc(-c%13ncc%14c%15ccccc%15c%15cnc(-c%16ccc%17sc%18ccccc%18c%17c%16)nc%15c%14n%13)cc%13c%12sc%12ccccc%12%13)c%12sc%13ccccc%13c%12c%11)nc%10c9n8)cc8c7sc7ccccc78)c7oc8ccccc8c7c6)nc5c4n3)cc12.

What is the InChIKey of 4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The InChIKey is ZKYZNOPCEDGRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H56N12O2S4/c1-3-21-65-63(19-1)85-51-115-109(57-37-39-93-75(41-57)69-25-7-13-31-91(69)127-93)121-99(85)101-87(65)53-117-111(123-101)59-43-77-70-26-8-14-32-92(70)128-105(77)78(44-59)82-48-60(45-79-72-28-10-16-34-95(72)130-106(79)82)112-118-55-89-67-23-5-6-24-68(67)90-56-120-114(126-104(90)103(89)125-112)62-47-81-74-30-12-18-36-97(74)132-108(81)84(50-62)83-49-61(46-80-73-29-11-17-35-96(73)131-107(80)83)113-119-54-88-66-22-4-2-20-64(66)86-52-116-110(122-100(86)102(88)124-113)58-38-40-98-76(42-58)71-27-9-15-33-94(71)129-98/h1-56H.

What are the key properties of 4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene has a molecular weight of 1754.05 g/mol, XLogP of 31.41, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-2-yl-17-[4-[2-[17-[4-[2-(17-dibenzothiophen-2-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)dibenzothiophen-4-yl]dibenzothiophen-2-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]dibenzothiophen-4-yl]dibenzofuran-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is sourced from PubChem (CID 139484028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).