9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C44H27N5 — CID 130393777

About 9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 130393777) has the molecular formula C44H27N5 and a molecular weight of 625.74 g/mol. Its IUPAC name is 9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 130393777
• Molecular Formula: C44H27N5
• Molecular Weight: 625.74 g/mol
• Exact Mass: 625.23
• IUPAC Name: 9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: c1cc(-c2cccc(-c3nc4ccccc4c4nc5ccccn5c34)c2)cc(-c2nc(-c3ccc4ccccc4c3)c3ccccc3n2)c1
• InChI: InChI=1S/C44H27N5/c1-2-12-29-25-33(23-22-28(29)11-1)40-35-17-3-6-20-38(35)46-44(48-40)34-16-10-14-31(27-34)30-13-9-15-32(26-30)41-43-42(36-18-4-5-19-37(36)45-41)47-39-21-7-8-24-49(39)43/h1-27H
• InChIKey: XZWWEJHVFYECFV-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.74
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 130393777) is 9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1cc(-c2cccc(-c3nc4ccccc4c4nc5ccccn5c34)c2)cc(-c2nc(-c3ccc4ccccc4c3)c3ccccc3n2)c1.

What is the InChIKey of 9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is XZWWEJHVFYECFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5/c1-2-12-29-25-33(23-22-28(29)11-1)40-35-17-3-6-20-38(35)46-44(48-40)34-16-10-14-31(27-34)30-13-9-15-32(26-30)41-43-42(36-18-4-5-19-37(36)45-41)47-39-21-7-8-24-49(39)43/h1-27H.

What are the key properties of 9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 625.74 g/mol, XLogP of 10.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 130393777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).