21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C65H40N4OS — CID 142569556

About 21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 142569556) has the molecular formula C65H40N4OS and a molecular weight of 925.13 g/mol. Its IUPAC name is 21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 142569556
• Molecular Formula: C65H40N4OS
• Molecular Weight: 925.13 g/mol
• Exact Mass: 924.29
• IUPAC Name: 21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: C1=Cc2sc3c(-c4cccc(-c5cccc6c7c8ccccc8c8ccccc8c7n(-c7ccc(-c8nc(-c9ccccc9)nc(-c9ccc%10c(c9)oc9ccccc9%10)n8)cc7)c56)c4)cccc3c2CC1
• InChI: InChI=1S/C65H40N4OS/c1-2-15-39(16-3-1)63-66-64(68-65(67-63)43-33-36-50-49-21-8-10-29-56(49)70-57(50)38-43)40-31-34-44(35-32-40)69-60-45(25-13-28-55(60)59-52-23-6-4-19-47(52)48-20-5-7-24-53(48)61(59)69)41-17-12-18-42(37-41)46-26-14-27-54-51-22-9-11-30-58(51)71-62(46)54/h1-8,10-21,23-38H,9,22H2
• InChIKey: VIYVQUCCMOYZRH-UHFFFAOYSA-N
• XLogP: 17.68
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.13
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 142569556) is 21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is C1=Cc2sc3c(-c4cccc(-c5cccc6c7c8ccccc8c8ccccc8c7n(-c7ccc(-c8nc(-c9ccccc9)nc(-c9ccc%10c(c9)oc9ccccc9%10)n8)cc7)c56)c4)cccc3c2CC1.

What is the InChIKey of 21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is VIYVQUCCMOYZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N4OS/c1-2-15-39(16-3-1)63-66-64(68-65(67-63)43-33-36-50-49-21-8-10-29-56(49)70-57(50)38-43)40-31-34-44(35-32-40)69-60-45(25-13-28-55(60)59-52-23-6-4-19-47(52)48-20-5-7-24-53(48)61(59)69)41-17-12-18-42(37-41)46-26-14-27-54-51-22-9-11-30-58(51)71-62(46)54/h1-8,10-21,23-38H,9,22H2.

What are the key properties of 21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 925.13 g/mol, XLogP of 17.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 142569556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).