5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene

C92H46N8O2S2 — CID 139484353

About 5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene

5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene (PubChem CID 139484353) has the molecular formula C92H46N8O2S2 and a molecular weight of 1359.57 g/mol. Its IUPAC name is 5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
• PubChem CID: 139484353
• Molecular Formula: C92H46N8O2S2
• Molecular Weight: 1359.57 g/mol
• Exact Mass: 1358.32
• IUPAC Name: 5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
• SMILES: c1ccc2c(c1)oc1ccc(-c3ncc4c(n3)c3nc(-c5ccc6oc7cc(-c8ccc9c(c8)sc8ccc(-c%10ncc%11c(n%10)c%10nc(-c%12ccc%13sc%14ccccc%14c%13c%12)ncc%10c%10c%12ccccc%12c%12ccccc%12c%11%10)cc89)ccc7c6c5)ncc3c3c5ccccc5c5ccccc5c43)cc12
• InChI: InChI=1S/C92H46N8O2S2/c1-5-19-61-53(13-1)54-14-2-6-20-62(54)82-70-44-94-90(98-86(70)85-69(81(61)82)43-93-89(97-85)49-27-33-74-65(37-49)57-17-9-11-23-73(57)101-74)50-28-34-75-66(38-50)58-31-25-47(41-76(58)102-75)48-26-32-60-68-40-52(30-36-79(68)104-80(60)42-48)92-96-46-72-84-64-22-8-4-16-56(64)55-15-3-7-21-63(55)83(84)71-45-95-91(99-87(71)88(72)100-92)51-29-35-78-67(39-51)59-18-10-12-24-77(59)103-78/h1-46H
• InChIKey: GFLCNYWBBDNKKE-UHFFFAOYSA-N
• XLogP: 25.25
• TPSA: 129.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.57
LogP ≤ 5	25.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?

The IUPAC name of 5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene (CID 139484353) is 5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene.

What is the SMILES notation for 5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?

The canonical SMILES for 5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene is c1ccc2c(c1)oc1ccc(-c3ncc4c(n3)c3nc(-c5ccc6oc7cc(-c8ccc9c(c8)sc8ccc(-c%10ncc%11c(n%10)c%10nc(-c%12ccc%13sc%14ccccc%14c%13c%12)ncc%10c%10c%12ccccc%12c%12ccccc%12c%11%10)cc89)ccc7c6c5)ncc3c3c5ccccc5c5ccccc5c43)cc12.

What is the InChIKey of 5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?

The InChIKey is GFLCNYWBBDNKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H46N8O2S2/c1-5-19-61-53(13-1)54-14-2-6-20-62(54)82-70-44-94-90(98-86(70)85-69(81(61)82)43-93-89(97-85)49-27-33-74-65(37-49)57-17-9-11-23-73(57)101-74)50-28-34-75-66(38-50)58-31-25-47(41-76(58)102-75)48-26-32-60-68-40-52(30-36-79(68)104-80(60)42-48)92-96-46-72-84-64-22-8-4-16-56(64)55-15-3-7-21-63(55)83(84)71-45-95-91(99-87(71)88(72)100-92)51-29-35-78-67(39-51)59-18-10-12-24-77(59)103-78/h1-46H.

What are the key properties of 5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?

5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene has a molecular weight of 1359.57 g/mol, XLogP of 25.25, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dibenzofuran-2-yl-10-[7-[8-(10-dibenzothiophen-2-yl-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaen-5-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 139484353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).