10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene

C92H54N12OS — CID 146391312

About 10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene

10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene (PubChem CID 146391312) has the molecular formula C92H54N12OS and a molecular weight of 1375.59 g/mol. Its IUPAC name is 10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene
• PubChem CID: 146391312
• Molecular Formula: C92H54N12OS
• Molecular Weight: 1375.59 g/mol
• Exact Mass: 1374.43
• IUPAC Name: 10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3N3c4ccc(-c5ccc(-c6nc(-c7ccc8c(c7)oc7ccccc78)nc(-c7ccccc7N7c8ccccc8-c8ccccc8-n8c7nc7ccccc78)n6)cc5)cc4-c4ccccc4-n4c3nc3ccccc34)nc(-c3cccc4sc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C92H54N12OS/c1-2-23-56(24-3-1)85-96-89(100-90(98-85)68-32-22-44-83-84(68)67-31-10-21-43-82(67)106-83)66-30-8-17-39-76(66)102-77-52-50-58(53-69(77)62-27-6-15-37-74(62)104-79-41-19-12-34-71(79)94-92(102)104)55-45-47-57(48-46-55)86-95-87(59-49-51-64-63-28-9-20-42-80(63)105-81(64)54-59)99-88(97-86)65-29-7-16-38-75(65)101-72-35-13-4-25-60(72)61-26-5-14-36-73(61)103-78-40-18-11-33-70(78)93-91(101)103/h1-54H
• InChIKey: JPECDINYTQXFCB-UHFFFAOYSA-N
• XLogP: 23.57
• TPSA: 132.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.59
LogP ≤ 5	23.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene?

The IUPAC name of 10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene (CID 146391312) is 10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene.

What is the SMILES notation for 10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene?

The canonical SMILES for 10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene is c1ccc(-c2nc(-c3ccccc3N3c4ccc(-c5ccc(-c6nc(-c7ccc8c(c7)oc7ccccc78)nc(-c7ccccc7N7c8ccccc8-c8ccccc8-n8c7nc7ccccc78)n6)cc5)cc4-c4ccccc4-n4c3nc3ccccc34)nc(-c3cccc4sc5ccccc5c34)n2)cc1.

What is the InChIKey of 10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene?

The InChIKey is JPECDINYTQXFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H54N12OS/c1-2-23-56(24-3-1)85-96-89(100-90(98-85)68-32-22-44-83-84(68)67-31-10-21-43-82(67)106-83)66-30-8-17-39-76(66)102-77-52-50-58(53-69(77)62-27-6-15-37-74(62)104-79-41-19-12-34-71(79)94-92(102)104)55-45-47-57(48-46-55)86-95-87(59-49-51-64-63-28-9-20-42-80(63)105-81(64)54-59)99-88(97-86)65-29-7-16-38-75(65)101-72-35-13-4-25-60(72)61-26-5-14-36-73(61)103-78-40-18-11-33-70(78)93-91(101)103/h1-54H.

What are the key properties of 10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene?

10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene has a molecular weight of 1375.59 g/mol, XLogP of 23.57, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[4-dibenzofuran-3-yl-6-[2-(1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaen-14-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-14-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8(13),9,11,15,17,19,21-decaene is sourced from PubChem (CID 146391312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).