2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine

C45H27N3S — CID 166845217

About 2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine

2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine (PubChem CID 166845217) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine
• PubChem CID: 166845217
• Molecular Formula: C45H27N3S
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.19
• IUPAC Name: 2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cc5ccc6ccccc6c5c5sc6ccccc6c45)cc4ccccc34)n2)cc1
• InChI: InChI=1S/C45H27N3S/c1-3-14-29(15-4-1)43-46-44(30-16-5-2-6-17-30)48-45(47-43)38-27-33(25-31-18-8-9-19-34(31)38)37-26-32-24-23-28-13-7-10-20-35(28)40(32)42-41(37)36-21-11-12-22-39(36)49-42/h1-27H
• InChIKey: NKVZCVTUPBEVKL-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine (CID 166845217) is 2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cc5ccc6ccccc6c5c5sc6ccccc6c45)cc4ccccc34)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine?

The InChIKey is NKVZCVTUPBEVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-3-14-29(15-4-1)43-46-44(30-16-5-2-6-17-30)48-45(47-43)38-27-33(25-31-18-8-9-19-34(31)38)37-26-32-24-23-28-13-7-10-20-35(28)40(32)42-41(37)36-21-11-12-22-39(36)49-42/h1-27H.

What are the key properties of 2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine?

2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine has a molecular weight of 641.80 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 166845217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).