4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene

C88H48N8OS2 — CID 139484354

About 4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene

4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene (PubChem CID 139484354) has the molecular formula C88H48N8OS2 and a molecular weight of 1297.54 g/mol. Its IUPAC name is 4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene.

Molecular Properties

• Compound Name: 4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene
• PubChem CID: 139484354
• Molecular Formula: C88H48N8OS2
• Molecular Weight: 1297.54 g/mol
• Exact Mass: 1296.34
• IUPAC Name: 4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene
• SMILES: c1ccc(-c2ncc3c4ccc(-c5ccc(-c6ncc7c8ccccc8c8cnc(-c9cccc(-c%10cccc%11c%10sc%10ccccc%10%11)c9)nc8c7n6)cc5-c5cccc6c5sc5ccccc56)cc4c4cnc(-c5cccc(-c6ccc7c(c6)oc6ccccc67)c5)nc4c3n2)cc1
• InChI: InChI=1S/C88H48N8OS2/c1-2-16-49(17-3-1)85-89-47-73-61-38-35-53(42-70(61)74-48-92-86(96-82(74)81(73)93-85)54-20-12-18-50(40-54)51-34-39-63-62-24-6-9-31-75(62)97-76(63)44-51)57-37-36-56(43-69(57)68-30-15-29-67-65-26-8-11-33-78(65)99-84(67)68)88-91-46-72-60-23-5-4-22-59(60)71-45-90-87(94-79(71)80(72)95-88)55-21-13-19-52(41-55)58-27-14-28-66-64-25-7-10-32-77(64)98-83(58)66/h1-48H
• InChIKey: SOWBPLNMKPEJLQ-UHFFFAOYSA-N
• XLogP: 23.74
• TPSA: 116.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.54
LogP ≤ 5	23.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene?

The IUPAC name of 4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene (CID 139484354) is 4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene.

What is the SMILES notation for 4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene?

The canonical SMILES for 4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene is c1ccc(-c2ncc3c4ccc(-c5ccc(-c6ncc7c8ccccc8c8cnc(-c9cccc(-c%10cccc%11c%10sc%10ccccc%10%11)c9)nc8c7n6)cc5-c5cccc6c5sc5ccccc56)cc4c4cnc(-c5cccc(-c6ccc7c(c6)oc6ccccc67)c5)nc4c3n2)cc1.

What is the InChIKey of 4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene?

The InChIKey is SOWBPLNMKPEJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H48N8OS2/c1-2-16-49(17-3-1)85-89-47-73-61-38-35-53(42-70(61)74-48-92-86(96-82(74)81(73)93-85)54-20-12-18-50(40-54)51-34-39-63-62-24-6-9-31-75(62)97-76(63)44-51)57-37-36-56(43-69(57)68-30-15-29-67-65-26-8-11-33-78(65)99-84(67)68)88-91-46-72-60-23-5-4-22-59(60)71-45-90-87(94-79(71)80(72)95-88)55-21-13-19-52(41-55)58-27-14-28-66-64-25-7-10-32-77(64)98-83(58)66/h1-48H.

What are the key properties of 4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene?

4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene has a molecular weight of 1297.54 g/mol, XLogP of 23.74, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dibenzofuran-3-ylphenyl)-10-[2-dibenzothiophen-4-yl-4-[17-(3-dibenzothiophen-4-ylphenyl)-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]phenyl]-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene is sourced from PubChem (CID 139484354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).