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

C40H25N5 — CID 130392828

About 9-[3-[4-(4-phenylphenyl)quinazolin-2-yl]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-[4-(4-phenylphenyl)quinazolin-2-yl]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 130392828) has the molecular formula C40H25N5 and a molecular weight of 575.68 g/mol. Its IUPAC name is 9-[3-[4-(4-phenylphenyl)quinazolin-2-yl]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-[4-(4-phenylphenyl)quinazolin-2-yl]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: 130392828
• Molecular Formula: C40H25N5
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.21
• IUPAC Name: 9-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5nc6ccccc6c6nc7ccccn7c56)c4)nc4ccccc34)cc2)cc1
• InChI: InChI=1S/C40H25N5/c1-2-11-26(12-3-1)27-20-22-28(23-21-27)36-31-15-4-7-18-34(31)42-40(44-36)30-14-10-13-29(25-30)37-39-38(32-16-5-6-17-33(32)41-37)43-35-19-8-9-24-45(35)39/h1-25H
• InChIKey: JYOILEORWCEBII-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(4-phenylphenyl)quinazolin-2-yl]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-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 130392828) is 9-[3-[4-(4-phenylphenyl)quinazolin-2-yl]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-[4-(4-phenylphenyl)quinazolin-2-yl]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-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5nc6ccccc6c6nc7ccccn7c56)c4)nc4ccccc34)cc2)cc1.

What is the InChIKey of 9-[3-[4-(4-phenylphenyl)quinazolin-2-yl]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 JYOILEORWCEBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N5/c1-2-11-26(12-3-1)27-20-22-28(23-21-27)36-31-15-4-7-18-34(31)42-40(44-36)30-14-10-13-29(25-30)37-39-38(32-16-5-6-17-33(32)41-37)43-35-19-8-9-24-45(35)39/h1-25H.

What are the key properties of 9-[3-[4-(4-phenylphenyl)quinazolin-2-yl]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-[4-(4-phenylphenyl)quinazolin-2-yl]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 575.68 g/mol, XLogP of 9.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-(4-phenylphenyl)quinazolin-2-yl]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 130392828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).