8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C50H33N5 — CID 146325314

About 8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 146325314) has the molecular formula C50H33N5 and a molecular weight of 703.85 g/mol. Its IUPAC name is 8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 146325314
• Molecular Formula: C50H33N5
• Molecular Weight: 703.85 g/mol
• Exact Mass: 703.27
• IUPAC Name: 8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: C1=CC(c2cc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)CC=C1c1ccc(-c2nc3c(nc4ccccn43)c3ccccc23)cc1
• InChI: InChI=1S/C50H33N5/c1-3-11-38-29-40(26-20-32(38)9-1)45-31-44(51-49(52-45)41-27-21-33-10-2-4-12-39(33)30-41)36-22-16-34(17-23-36)35-18-24-37(25-19-35)47-42-13-5-6-14-43(42)48-50(54-47)55-28-8-7-15-46(55)53-48/h1-22,24-31,36H,23H2
• InChIKey: WNEMTDWPRCUCCP-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.85
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 146325314) is 8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-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 8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is C1=CC(c2cc(-c3ccc4ccccc4c3)nc(-c3ccc4ccccc4c3)n2)CC=C1c1ccc(-c2nc3c(nc4ccccn43)c3ccccc23)cc1.

What is the InChIKey of 8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is WNEMTDWPRCUCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N5/c1-3-11-38-29-40(26-20-32(38)9-1)45-31-44(51-49(52-45)41-27-21-33-10-2-4-12-39(33)30-41)36-22-16-34(17-23-36)35-18-24-37(25-19-35)47-42-13-5-6-14-43(42)48-50(54-47)55-28-8-7-15-46(55)53-48/h1-22,24-31,36H,23H2.

What are the key properties of 8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 703.85 g/mol, XLogP of 12.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 146325314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).