3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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

C53H41N5O — CID 154610768

IUPAC3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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
SMILESCc1cccc(C)c1-c1ccc2c3ccc(Oc4ccc5c6ccccc6n6c(-c7c(C)cccc7C)cnc6c5c4)cc3c3ncc(-c4c(C)cccc4C)n3c2n1
InChIInChI=1S/C53H41N5O/c1-30-12-9-13-31(2)48(30)44-25-24-41-39-23-21-37(27-43(39)52-55-29-47(58(52)53(41)56-44)50-34(5)16-11-17-35(50)6)59-36-20-22-38-40-18-7-8-19-45(40)57-46(28-54-51(57)42(38)26-36)49-32(3)14-10-15-33(49)4/h7-29H,1-6H3
InChIKeyLKZBRXYLXFVJLW-UHFFFAOYSA-N
MW763.95 g/mol
LogP13.63
Rot. Bonds5

About 3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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

3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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 154610768) has the molecular formula C53H41N5O and a molecular weight of 763.95 g/mol. Its IUPAC name is 3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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 Name3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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 CID154610768
Molecular FormulaC53H41N5O
Molecular Weight763.95 g/mol
Exact Mass763.33
IUPAC Name3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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
SMILESCc1cccc(C)c1-c1ccc2c3ccc(Oc4ccc5c6ccccc6n6c(-c7c(C)cccc7C)cnc6c5c4)cc3c3ncc(-c4c(C)cccc4C)n3c2n1
InChIInChI=1S/C53H41N5O/c1-30-12-9-13-31(2)48(30)44-25-24-41-39-23-21-37(27-43(39)52-55-29-47(58(52)53(41)56-44)50-34(5)16-11-17-35(50)6)59-36-20-22-38-40-18-7-8-19-45(40)57-46(28-54-51(57)42(38)26-36)49-32(3)14-10-15-33(49)4/h7-29H,1-6H3
InChIKeyLKZBRXYLXFVJLW-UHFFFAOYSA-N
XLogP13.63
TPSA56.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.95
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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 with MolForge

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Related Compounds

11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154611437
3-(2,6-dimethylphenyl)-11-[5-(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxyimidazo[1,2-f]phenanthridine
CID 154610637
3,6-bis(2,6-dimethylphenyl)-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
CID 154611519
3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-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 140948574
3-[2,6-di(propan-2-yl)phenyl]-11-[(6-phenoxy-2-pyridinyl)oxy]imidazo[1,2-f]phenanthridine
CID 140593578
3-(2,6-dibromophenyl)-11-methoxyimidazo[1,2-f]phenanthridine
CID 70654518
3-(2,6-dimethylphenyl)-7,10-dimethylimidazo[1,2-f]phenanthridine
CID 142744310
[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate
CID 140953419
9-imidazo[1,2-f]phenanthridin-11-yloxy-3-(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 140950385
3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 140948797
3-(2,3,4,5,6-pentamethylphenyl)imidazo[1,2-f]phenanthridine
CID 58162799
9-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-3,4-dimethyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 163465409

Frequently Asked Questions

What is the IUPAC name of 3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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 3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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 154610768) is 3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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 3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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 3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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 Cc1cccc(C)c1-c1ccc2c3ccc(Oc4ccc5c6ccccc6n6c(-c7c(C)cccc7C)cnc6c5c4)cc3c3ncc(-c4c(C)cccc4C)n3c2n1.
What is the InChIKey of 3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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 LKZBRXYLXFVJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N5O/c1-30-12-9-13-31(2)48(30)44-25-24-41-39-23-21-37(27-43(39)52-55-29-47(58(52)53(41)56-44)50-34(5)16-11-17-35(50)6)59-36-20-22-38-40-18-7-8-19-45(40)57-46(28-54-51(57)42(38)26-36)49-32(3)14-10-15-33(49)4/h7-29H,1-6H3.
What are the key properties of 3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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?
3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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 763.95 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)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 154610768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).