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

C45H33N5O — CID 154610698

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

9-[7,8-bis(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 154610698) has the molecular formula C45H33N5O and a molecular weight of 659.79 g/mol. Its IUPAC name is 9-[7,8-bis(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 9-[7,8-bis(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 154610698
• Molecular Formula: C45H33N5O
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.27
• IUPAC Name: 9-[7,8-bis(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: Cc1cccc(C)c1-c1ccc2c(c1-c1c(C)cccc1C)c1ccc(Oc3ccc4c(c3)c3nccn3c3cccnc43)cc1c1nccn21
• InChI: InChI=1S/C45H33N5O/c1-26-8-5-9-27(2)39(26)34-17-18-37-41(42(34)40-28(3)10-6-11-29(40)4)32-15-13-30(24-35(32)44-47-20-22-49(37)44)51-31-14-16-33-36(25-31)45-48-21-23-50(45)38-12-7-19-46-43(33)38/h5-25H,1-4H3
• InChIKey: BXJRZHWMTISVNN-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 56.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	11.35
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 9-[7,8-bis(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 9-[7,8-bis(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 154610698) is 9-[7,8-bis(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,14-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 9-[7,8-bis(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 9-[7,8-bis(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Cc1cccc(C)c1-c1ccc2c(c1-c1c(C)cccc1C)c1ccc(Oc3ccc4c(c3)c3nccn3c3cccnc43)cc1c1nccn21.

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

The InChIKey is BXJRZHWMTISVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N5O/c1-26-8-5-9-27(2)39(26)34-17-18-37-41(42(34)40-28(3)10-6-11-29(40)4)32-15-13-30(24-35(32)44-47-20-22-49(37)44)51-31-14-16-33-36(25-31)45-48-21-23-50(45)38-12-7-19-46-43(33)38/h5-25H,1-4H3.

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

9-[7,8-bis(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,14-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 659.79 g/mol, XLogP of 11.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7,8-bis(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,14-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 154610698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).