3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C53H49N5O — CID 154610852

About 3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 154610852) has the molecular formula C53H49N5O and a molecular weight of 772.01 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 154610852
• Molecular Formula: C53H49N5O
• Molecular Weight: 772.01 g/mol
• Exact Mass: 771.39
• IUPAC Name: 3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: CC(C)c1cccc(C(C)C)c1-c1ccc2c3ccc(Oc4ccc5c6cccnc6n6c(-c7c(C(C)C)cccc7C(C)C)cnc6c5c4)cc3c3nccn3c2c1
• InChI: InChI=1S/C53H49N5O/c1-30(2)37-12-9-13-38(31(3)4)49(37)34-17-20-43-41-21-18-35(27-45(41)51-55-24-25-57(51)47(43)26-34)59-36-19-22-42-44-16-11-23-54-52(44)58-48(29-56-53(58)46(42)28-36)50-39(32(5)6)14-10-15-40(50)33(7)8/h9-33H,1-8H3
• InChIKey: JTINJEMGJIALEO-UHFFFAOYSA-N
• XLogP: 14.61
• TPSA: 56.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.01
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 154610852) is 3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is CC(C)c1cccc(C(C)C)c1-c1ccc2c3ccc(Oc4ccc5c6cccnc6n6c(-c7c(C(C)C)cccc7C(C)C)cnc6c5c4)cc3c3nccn3c2c1.

What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The InChIKey is JTINJEMGJIALEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49N5O/c1-30(2)37-12-9-13-38(31(3)4)49(37)34-17-20-43-41-21-18-35(27-45(41)51-55-24-25-57(51)47(43)26-34)59-36-19-22-42-44-16-11-23-54-52(44)58-48(29-56-53(58)46(42)28-36)50-39(32(5)6)14-10-15-40(50)33(7)8/h9-33H,1-8H3.

What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 772.01 g/mol, XLogP of 14.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-di(propan-2-yl)phenyl]-9-[6-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 154610852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).