5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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

C50H32N4OS — CID 163412268

About 5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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

5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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 163412268) has the molecular formula C50H32N4OS and a molecular weight of 736.90 g/mol. Its IUPAC name is 5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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: 5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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: 163412268
• Molecular Formula: C50H32N4OS
• Molecular Weight: 736.90 g/mol
• Exact Mass: 736.23
• IUPAC Name: 5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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(-c2nc3ccccc3c3c2ccc2c4cccc(C5NC(c6cccc7sc8ccccc8c67)=NC(c6ccc7ccccc7c6)N5)c4oc23)cc1
• InChI: InChI=1S/C50H32N4OS/c1-2-13-30(14-3-1)45-37-27-26-34-33-18-10-20-39(46(33)55-47(34)44(37)35-16-6-8-21-40(35)51-45)50-53-48(32-25-24-29-12-4-5-15-31(29)28-32)52-49(54-50)38-19-11-23-42-43(38)36-17-7-9-22-41(36)56-42/h1-28,48,50,53H,(H,52,54)
• InChIKey: ABMKRKFWEGQUAP-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 62.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.90
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	2
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 5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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 5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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 163412268) is 5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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 5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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 5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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(-c2nc3ccccc3c3c2ccc2c4cccc(C5NC(c6cccc7sc8ccccc8c67)=NC(c6ccc7ccccc7c6)N5)c4oc23)cc1.

What is the InChIKey of 5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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 ABMKRKFWEGQUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4OS/c1-2-13-30(14-3-1)45-37-27-26-34-33-18-10-20-39(46(33)55-47(34)44(37)35-16-6-8-21-40(35)51-45)50-53-48(32-25-24-29-12-4-5-15-31(29)28-32)52-49(54-50)38-19-11-23-42-43(38)36-17-7-9-22-41(36)56-42/h1-28,48,50,53H,(H,52,54).

What are the key properties of 5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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?

5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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 736.90 g/mol, XLogP of 12.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-dibenzothiophen-1-yl-4-naphthalen-2-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-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 163412268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).