9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C51H32N4 — CID 146325587

About 9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 146325587) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 146325587
• Molecular Formula: C51H32N4
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.26
• IUPAC Name: 9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3ccccc3)c2-c2cccc(-c3cc4ccccc4c4nc5ccccn5c34)c2)cc1
• InChI: InChI=1S/C51H32N4/c1-3-16-33(17-4-1)47-46(38-23-15-22-35(30-38)43-31-37-21-8-10-25-40(37)49-50(43)55-29-14-13-28-45(55)52-49)48(34-18-5-2-6-19-34)54-51(53-47)44-32-36-20-7-9-24-39(36)41-26-11-12-27-42(41)44/h1-32H
• InChIKey: XPANCTXHGOJWHT-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 146325587) is 9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[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-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1ccc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3ccccc3)c2-c2cccc(-c3cc4ccccc4c4nc5ccccn5c34)c2)cc1.

What is the InChIKey of 9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is XPANCTXHGOJWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-3-16-33(17-4-1)47-46(38-23-15-22-35(30-38)43-31-37-21-8-10-25-40(37)49-50(43)55-29-14-13-28-45(55)52-49)48(34-18-5-2-6-19-34)54-51(53-47)44-32-36-20-7-9-24-39(36)41-26-11-12-27-42(41)44/h1-32H.

What are the key properties of 9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 700.85 g/mol, XLogP of 13.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(2-phenanthren-9-yl-4,6-diphenylpyrimidin-5-yl)phenyl]-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 146325587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).