4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline

C46H28N2 — CID 167087717

About 4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline

4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline (PubChem CID 167087717) has the molecular formula C46H28N2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline.

Molecular Properties

• Compound Name: 4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline
• PubChem CID: 167087717
• Molecular Formula: C46H28N2
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.23
• IUPAC Name: 4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline
• SMILES: c1ccc(-c2nc(-c3ccc4ccccc4c3)c3ccc(-c4ccc5c(ccc6c5ccc5ccc7ccccc7c56)c4)cc3n2)cc1
• InChI: InChI=1S/C46H28N2/c1-2-10-32(11-3-1)46-47-43-28-35(20-25-42(43)45(48-46)37-17-14-29-8-4-5-12-33(29)27-37)34-19-22-38-36(26-34)21-24-41-40(38)23-18-31-16-15-30-9-6-7-13-39(30)44(31)41/h1-28H
• InChIKey: USTRYFCSLXBRPG-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline?

The IUPAC name of 4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline (CID 167087717) is 4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline.

What is the SMILES notation for 4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline?

The canonical SMILES for 4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline is c1ccc(-c2nc(-c3ccc4ccccc4c3)c3ccc(-c4ccc5c(ccc6c5ccc5ccc7ccccc7c56)c4)cc3n2)cc1.

What is the InChIKey of 4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline?

The InChIKey is USTRYFCSLXBRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2/c1-2-10-32(11-3-1)46-47-43-28-35(20-25-42(43)45(48-46)37-17-14-29-8-4-5-12-33(29)27-37)34-19-22-38-36(26-34)21-24-41-40(38)23-18-31-16-15-30-9-6-7-13-39(30)44(31)41/h1-28H.

What are the key properties of 4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline?

4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline has a molecular weight of 608.74 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline is sourced from PubChem (CID 167087717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).