8-[4-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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

C50H37N5 — CID 146325303

About 8-[4-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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 146325303) has the molecular formula C50H37N5 and a molecular weight of 707.88 g/mol. Its IUPAC name is 8-[4-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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: 146325303
• Molecular Formula: C50H37N5
• Molecular Weight: 707.88 g/mol
• Exact Mass: 707.30
• IUPAC Name: 8-[4-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)=CC(c2nc(-c3ccc4c(c3)CCCC4)cc(-c3ccc4ccccc4c3)n2)C1
• InChI: InChI=1S/C50H37N5/c1-3-12-36-28-39(25-21-32(36)10-1)44-31-45(40-26-22-33-11-2-4-13-37(33)29-40)52-49(51-44)41-15-9-14-38(30-41)34-19-23-35(24-20-34)47-42-16-5-6-17-43(42)48-50(54-47)55-27-8-7-18-46(55)53-48/h1,3,5-10,12,14,16-31,41H,2,4,11,13,15H2
• InChIKey: KHKBDEVIXWLQJS-UHFFFAOYSA-N
• XLogP: 11.99
• 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	707.88
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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 146325303) is 8-[4-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)=CC(c2nc(-c3ccc4c(c3)CCCC4)cc(-c3ccc4ccccc4c3)n2)C1.

What is the InChIKey of 8-[4-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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 KHKBDEVIXWLQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N5/c1-3-12-36-28-39(25-21-32(36)10-1)44-31-45(40-26-22-33-11-2-4-13-37(33)29-40)52-49(51-44)41-15-9-14-38(30-41)34-19-23-35(24-20-34)47-42-16-5-6-17-43(42)48-50(54-47)55-27-8-7-18-46(55)53-48/h1,3,5-10,12,14,16-31,41H,2,4,11,13,15H2.

What are the key properties of 8-[4-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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 707.88 g/mol, XLogP of 11.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[4-naphthalen-2-yl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-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 146325303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).