9-[3-(4,5,6-triphenylpyrimidin-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

C42H27N5 — CID 130393720

About 9-[3-(4,5,6-triphenylpyrimidin-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-(4,5,6-triphenylpyrimidin-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 130393720) has the molecular formula C42H27N5 and a molecular weight of 601.71 g/mol. Its IUPAC name is 9-[3-(4,5,6-triphenylpyrimidin-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-(4,5,6-triphenylpyrimidin-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: 130393720
• Molecular Formula: C42H27N5
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.23
• IUPAC Name: 9-[3-(4,5,6-triphenylpyrimidin-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(-c2nc(-c3cccc(-c4nc5ccccc5c5nc6ccccn6c45)c3)nc(-c3ccccc3)c2-c2ccccc2)cc1
• InChI: InChI=1S/C42H27N5/c1-4-15-28(16-5-1)36-37(29-17-6-2-7-18-29)45-42(46-38(36)30-19-8-3-9-20-30)32-22-14-21-31(27-32)39-41-40(33-23-10-11-24-34(33)43-39)44-35-25-12-13-26-47(35)41/h1-27H
• InChIKey: MRBBDZIKNFRYIV-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,5,6-triphenylpyrimidin-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-(4,5,6-triphenylpyrimidin-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 130393720) is 9-[3-(4,5,6-triphenylpyrimidin-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-(4,5,6-triphenylpyrimidin-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-(4,5,6-triphenylpyrimidin-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(-c2nc(-c3cccc(-c4nc5ccccc5c5nc6ccccn6c45)c3)nc(-c3ccccc3)c2-c2ccccc2)cc1.

What is the InChIKey of 9-[3-(4,5,6-triphenylpyrimidin-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 MRBBDZIKNFRYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5/c1-4-15-28(16-5-1)36-37(29-17-6-2-7-18-29)45-42(46-38(36)30-19-8-3-9-20-30)32-22-14-21-31(27-32)39-41-40(33-23-10-11-24-34(33)43-39)44-35-25-12-13-26-47(35)41/h1-27H.

What are the key properties of 9-[3-(4,5,6-triphenylpyrimidin-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-(4,5,6-triphenylpyrimidin-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 601.71 g/mol, XLogP of 10.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(4,5,6-triphenylpyrimidin-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 130393720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).