2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine

C43H25N3S — CID 167167244

About 2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine

2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine (PubChem CID 167167244) has the molecular formula C43H25N3S and a molecular weight of 615.76 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine
• PubChem CID: 167167244
• Molecular Formula: C43H25N3S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.18
• IUPAC Name: 2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)c4cccc6sc7cccc5c7c64)cc3)nc(-c3ccc4ccccc4c3)n2)cc1
• InChI: InChI=1S/C43H25N3S/c1-2-9-28(10-3-1)41-44-42(46-43(45-41)32-21-18-26-8-4-5-11-30(26)24-32)29-19-16-27(17-20-29)31-22-23-33-34-12-6-14-37-39(34)40-35(36(33)25-31)13-7-15-38(40)47-37/h1-25H
• InChIKey: YYQBKGYHPLJFFM-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	11.80
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-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine (CID 167167244) is 2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)c4cccc6sc7cccc5c7c64)cc3)nc(-c3ccc4ccccc4c3)n2)cc1.

What is the InChIKey of 2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine?

The InChIKey is YYQBKGYHPLJFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3S/c1-2-9-28(10-3-1)41-44-42(46-43(45-41)32-21-18-26-8-4-5-11-30(26)24-32)29-19-16-27(17-20-29)31-22-23-33-34-12-6-14-37-39(34)40-35(36(33)25-31)13-7-15-38(40)47-37/h1-25H.

What are the key properties of 2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine?

2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine has a molecular weight of 615.76 g/mol, XLogP of 11.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 167167244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).