7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

C64H38N4OS — CID 166009973

About 7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 166009973) has the molecular formula C64H38N4OS and a molecular weight of 911.10 g/mol. Its IUPAC name is 7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
• PubChem CID: 166009973
• Molecular Formula: C64H38N4OS
• Molecular Weight: 911.10 g/mol
• Exact Mass: 910.28
• IUPAC Name: 7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5sc6c(-c7cccc(-c8ccc9oc%10c(ccc%11c(-c%12ccccc%12)nc%12ccccc%12c%11%10)c9c8)c7)cccc6c45)cc3)n2)cc1
• InChI: InChI=1S/C64H38N4OS/c1-4-15-40(16-5-1)59-51-35-34-49-53-38-45(33-36-55(53)69-60(49)58(51)50-23-10-11-27-54(50)65-59)44-21-12-22-46(37-44)48-25-13-26-52-57-47(24-14-28-56(57)70-61(48)52)39-29-31-43(32-30-39)64-67-62(41-17-6-2-7-18-41)66-63(68-64)42-19-8-3-9-20-42/h1-38H
• InChIKey: SWFXMRHOXLVHEF-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.10
LogP ≤ 5	17.51
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 7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?

The IUPAC name of 7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 166009973) is 7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?

The canonical SMILES for 7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5sc6c(-c7cccc(-c8ccc9oc%10c(ccc%11c(-c%12ccccc%12)nc%12ccccc%12c%11%10)c9c8)c7)cccc6c45)cc3)n2)cc1.

What is the InChIKey of 7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?

The InChIKey is SWFXMRHOXLVHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4OS/c1-4-15-40(16-5-1)59-51-35-34-49-53-38-45(33-36-55(53)69-60(49)58(51)50-23-10-11-27-54(50)65-59)44-21-12-22-46(37-44)48-25-13-26-52-57-47(24-14-28-56(57)70-61(48)52)39-29-31-43(32-30-39)64-67-62(41-17-6-2-7-18-41)66-63(68-64)42-19-8-3-9-20-42/h1-38H.

What are the key properties of 7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?

7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 911.10 g/mol, XLogP of 17.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 166009973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).