9-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

About 9-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

9-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-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 163791620) has the molecular formula C40H31N5O and a molecular weight of 597.72 g/mol. Its IUPAC name is 9-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-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-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-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	163791620
Molecular Formula	C40H31N5O
Molecular Weight	597.72 g/mol
Exact Mass	597.25
IUPAC Name	9-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILES	Cc1cc(C)c(-c2cn3c4cccnc4c4ccc(Oc5ccc6c7ccccc7n7c(C)c(C)nc7c6c5)cc4c3n2)c(C)c1
InChI	InChI=1S/C40H31N5O/c1-22-17-23(2)37(24(3)18-22)34-21-44-36-11-8-16-41-38(36)31-15-13-28(20-33(31)39(44)43-34)46-27-12-14-29-30-9-6-7-10-35(30)45-26(5)25(4)42-40(45)32(29)19-27/h6-21H,1-5H3
InChIKey	HWWACFJKEOEVRL-UHFFFAOYSA-N
XLogP	9.99
TPSA	56.72 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-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-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 163791620) is 9-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-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-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-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-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Cc1cc(C)c(-c2cn3c4cccnc4c4ccc(Oc5ccc6c7ccccc7n7c(C)c(C)nc7c6c5)cc4c3n2)c(C)c1.

What is the InChIKey of 9-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-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 HWWACFJKEOEVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N5O/c1-22-17-23(2)37(24(3)18-22)34-21-44-36-11-8-16-41-38(36)31-15-13-28(20-33(31)39(44)43-34)46-27-12-14-29-30-9-6-7-10-35(30)45-26(5)25(4)42-40(45)32(29)19-27/h6-21H,1-5H3.

What are the key properties of 9-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

9-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-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 597.72 g/mol, XLogP of 9.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-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 163791620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).