2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine

C49H29N3S — CID 166845381

About 2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine

2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine (PubChem CID 166845381) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine
• PubChem CID: 166845381
• Molecular Formula: C49H29N3S
• Molecular Weight: 691.86 g/mol
• Exact Mass: 691.21
• IUPAC Name: 2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4ccc(-c5cc6ccc7ccccc7c6c6sc7cc8ccccc8cc7c56)cc34)n2)cc1
• InChI: InChI=1S/C49H29N3S/c1-3-13-32(14-4-1)47-50-48(33-15-5-2-6-16-33)52-49(51-47)39-21-11-19-31-22-24-36(27-40(31)39)41-28-37-25-23-30-12-9-10-20-38(30)44(37)46-45(41)42-26-34-17-7-8-18-35(34)29-43(42)53-46/h1-29H
• InChIKey: XSTNLOVOFHWWEK-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.86
LogP ≤ 5	13.52
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-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine (CID 166845381) is 2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4ccc(-c5cc6ccc7ccccc7c6c6sc7cc8ccccc8cc7c56)cc34)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine?

The InChIKey is XSTNLOVOFHWWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-3-13-32(14-4-1)47-50-48(33-15-5-2-6-16-33)52-49(51-47)39-21-11-19-31-22-24-36(27-40(31)39)41-28-37-25-23-30-12-9-10-20-38(30)44(37)46-45(41)42-26-34-17-7-8-18-35(34)29-43(42)53-46/h1-29H.

What are the key properties of 2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine?

2,4-diphenyl-6-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine has a molecular weight of 691.86 g/mol, XLogP of 13.52, 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-[7-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)naphthalen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 166845381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).