3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

C59H52IrN4O8 — CID 159079850

IUPAC3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
SMILES[Ir].[c-]1cccc2c1c1ncc(-c3c(C4COCOC4)cccc3C3COCOC3)n1c1ccccc21.c1cc(C2OCCCO2)c(-c2c[n+]3c4c5c(cccc5c5ccccc5n24)C3)c(C2OCCCO2)c1
InChIInChI=1S/C30H27N2O4.C29H25N2O4.Ir/c1-2-12-24-20(8-1)21-9-3-7-19-17-31-18-25(32(24)28(31)26(19)21)27-22(29-33-13-5-14-34-29)10-4-11-23(27)30-35-15-6-16-36-30;1-2-8-25-23(6-1)24-7-3-4-11-26(24)31-27(12-30-29(25)31)28-21(19-13-32-17-33-14-19)9-5-10-22(28)20-15-34-18-35-16-20;/h1-4,7-12,18,29-30H,5-6,13-17H2;1-7,9-12,19-20H,13-18H2;/q+1;-1;
InChIKeyHPMXFRGELRYWQZ-UHFFFAOYSA-N
MW1137.30 g/mol
LogP10.71
Rot. Bonds6

About 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (PubChem CID 159079850) has the molecular formula C59H52IrN4O8 and a molecular weight of 1137.30 g/mol. Its IUPAC name is 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.

Molecular Properties

Compound Name3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
PubChem CID159079850
Molecular FormulaC59H52IrN4O8
Molecular Weight1137.30 g/mol
Exact Mass1137.34
IUPAC Name3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
SMILES[Ir].[c-]1cccc2c1c1ncc(-c3c(C4COCOC4)cccc3C3COCOC3)n1c1ccccc21.c1cc(C2OCCCO2)c(-c2c[n+]3c4c5c(cccc5c5ccccc5n24)C3)c(C2OCCCO2)c1
InChIInChI=1S/C30H27N2O4.C29H25N2O4.Ir/c1-2-12-24-20(8-1)21-9-3-7-19-17-31-18-25(32(24)28(31)26(19)21)27-22(29-33-13-5-14-34-29)10-4-11-23(27)30-35-15-6-16-36-30;1-2-8-25-23(6-1)24-7-3-4-11-26(24)31-27(12-30-29(25)31)28-21(19-13-32-17-33-14-19)9-5-10-22(28)20-15-34-18-35-16-20;/h1-4,7-12,18,29-30H,5-6,13-17H2;1-7,9-12,19-20H,13-18H2;/q+1;-1;
InChIKeyHPMXFRGELRYWQZ-UHFFFAOYSA-N
XLogP10.71
TPSA99.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.30
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium with MolForge

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Related Compounds

3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene
CID 59365920
3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 59365993
3-[2,6-bis(2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 160802426
2-[3-(2,6-dioxocyclohexyl)-2-(12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)phenyl]cyclohexane-1,3-dione;[3-di(propan-2-yloxy)alumanyloxy-2-(12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)phenoxy]-di(propan-2-yloxy)alumane;4-[2-(12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-3-(4-oxocyclohexyl)phenyl]cyclohexan-1-one;3-[2-(12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-3-(2-oxooxan-3-yl)phenyl]oxan-2-one;tetrakis(iridium)
CID 157216370
3-(2,6-dicyclopropyl-4-methylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 58943938
CID 58944095
CID 58944095
iridium;7-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 58943914
carbanide;3-(2-carbazol-9-ylpropan-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;yttrium
CID 58162789
magnesium;3-(2,6-dimethylphenyl)-6,7-bis(2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;chloride
CID 58163278
3-(2-cyclohex-2-en-1-yl-6-cyclohexylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium
CID 171747300
CID 58262191
CID 58262191
2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-(2,6-dicyclohexylphenyl)-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;4-hydroxypent-3-en-2-one;bis(iridium);3-methyl-3a,4-dihydroimidazo[1,2-a]indole;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;4-phenylthieno[2,3-d]pyrimidine
CID 160523066

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The IUPAC name of 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (CID 159079850) is 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.
What is the SMILES notation for 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The canonical SMILES for 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is [Ir].[c-]1cccc2c1c1ncc(-c3c(C4COCOC4)cccc3C3COCOC3)n1c1ccccc21.c1cc(C2OCCCO2)c(-c2c[n+]3c4c5c(cccc5c5ccccc5n24)C3)c(C2OCCCO2)c1.
What is the InChIKey of 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The InChIKey is HPMXFRGELRYWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N2O4.C29H25N2O4.Ir/c1-2-12-24-20(8-1)21-9-3-7-19-17-31-18-25(32(24)28(31)26(19)21)27-22(29-33-13-5-14-34-29)10-4-11-23(27)30-35-15-6-16-36-30;1-2-8-25-23(6-1)24-7-3-4-11-26(24)31-27(12-30-29(25)31)28-21(19-13-32-17-33-14-19)9-5-10-22(28)20-15-34-18-35-16-20;/h1-4,7-12,18,29-30H,5-6,13-17H2;1-7,9-12,19-20H,13-18H2;/q+1;-1;.
What are the key properties of 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium has a molecular weight of 1137.30 g/mol, XLogP of 10.71, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(1,3-dioxan-2-yl)phenyl]-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene;3-[2,6-bis(1,3-dioxan-5-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is sourced from PubChem (CID 159079850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).