6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C47H31N3OS — CID 167132642

About 6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 167132642) has the molecular formula C47H31N3OS and a molecular weight of 685.85 g/mol. Its IUPAC name is 6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
• PubChem CID: 167132642
• Molecular Formula: C47H31N3OS
• Molecular Weight: 685.85 g/mol
• Exact Mass: 685.22
• IUPAC Name: 6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
• SMILES: c1ccc(C2N=C(c3ccc(-c4c5ccccc5cc5ccccc45)cc3)NC(c3cc4c5ccccc5oc4c4c3sc3ccccc34)N2)cc1
• InChI: InChI=1S/C47H31N3OS/c1-2-12-29(13-3-1)45-48-46(30-24-22-28(23-25-30)41-33-16-6-4-14-31(33)26-32-15-5-7-17-34(32)41)50-47(49-45)38-27-37-35-18-8-10-20-39(35)51-43(37)42-36-19-9-11-21-40(36)52-44(38)42/h1-27,45,47,49H,(H,48,50)
• InChIKey: WKUBSLYETPQQKI-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 49.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.85
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The IUPAC name of 6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 167132642) is 6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

What is the SMILES notation for 6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The canonical SMILES for 6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is c1ccc(C2N=C(c3ccc(-c4c5ccccc5cc5ccccc45)cc3)NC(c3cc4c5ccccc5oc4c4c3sc3ccccc34)N2)cc1.

What is the InChIKey of 6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The InChIKey is WKUBSLYETPQQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3OS/c1-2-12-29(13-3-1)45-48-46(30-24-22-28(23-25-30)41-33-16-6-4-14-31(33)26-32-15-5-7-17-34(32)41)50-47(49-45)38-27-37-35-18-8-10-20-39(35)51-43(37)42-36-19-9-11-21-40(36)52-44(38)42/h1-27,45,47,49H,(H,48,50).

What are the key properties of 6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 685.85 g/mol, XLogP of 12.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 167132642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).