8-[4-[3-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C58H37N5 — CID 146325572

About 8-[4-[3-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]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-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]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 146325572) has the molecular formula C58H37N5 and a molecular weight of 803.97 g/mol. Its IUPAC name is 8-[4-[3-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]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-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]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: 146325572
• Molecular Formula: C58H37N5
• Molecular Weight: 803.97 g/mol
• Exact Mass: 803.30
• IUPAC Name: 8-[4-[3-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]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=Cc2c(c(-c3nc(-c4cccc(-c5ccc(-c6nc7c(nc8ccccn87)c7ccccc67)cc5)c4)cc(-c4cc5ccccc5c5ccccc45)n3)cc3ccccc23)CC1
• InChI: InChI=1S/C58H37N5/c1-3-18-42-39(14-1)33-50(46-22-7-5-20-44(42)46)53-35-52(59-57(60-53)51-34-40-15-2-4-19-43(40)45-21-6-8-23-47(45)51)41-17-13-16-38(32-41)36-27-29-37(30-28-36)55-48-24-9-10-25-49(48)56-58(62-55)63-31-12-11-26-54(63)61-56/h1-7,9-22,24-35H,8,23H2
• InChIKey: UFAMRGBQDUBIIJ-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.97
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]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-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 146325572) is 8-[4-[3-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]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-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]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-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]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=Cc2c(c(-c3nc(-c4cccc(-c5ccc(-c6nc7c(nc8ccccn87)c7ccccc67)cc5)c4)cc(-c4cc5ccccc5c5ccccc45)n3)cc3ccccc23)CC1.

What is the InChIKey of 8-[4-[3-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]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 UFAMRGBQDUBIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N5/c1-3-18-42-39(14-1)33-50(46-22-7-5-20-44(42)46)53-35-52(59-57(60-53)51-34-40-15-2-4-19-43(40)45-21-6-8-23-47(45)51)41-17-13-16-38(32-41)36-27-29-37(30-28-36)55-48-24-9-10-25-49(48)56-58(62-55)63-31-12-11-26-54(63)61-56/h1-7,9-22,24-35H,8,23H2.

What are the key properties of 8-[4-[3-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]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-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]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 803.97 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-ylpyrimidin-4-yl]phenyl]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 146325572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).