3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

C41H45IrN2- — CID 59365993

IUPAC3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
SMILESCC1(C)C2CCC1(C)C(c1cccc(C3CC4CCC3(C)C4(C)C)c1-c1cnc3c4[c-]cccc4c4ccccc4n13)C2.[Ir]
InChIInChI=1S/C41H45N2.Ir/c1-38(2)25-18-20-40(38,5)32(22-25)30-15-11-16-31(33-23-26-19-21-41(33,6)39(26,3)4)36(30)35-24-42-37-29-14-8-7-12-27(29)28-13-9-10-17-34(28)43(35)37;/h7-13,15-17,24-26,32-33H,18-23H2,1-6H3;/q-1;
InChIKeyFHFGYGSSXAQXMX-UHFFFAOYSA-N
MW758.04 g/mol
LogP10.96
Rot. Bonds3

About 3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (PubChem CID 59365993) has the molecular formula C41H45IrN2- and a molecular weight of 758.04 g/mol. Its IUPAC name is 3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.

Molecular Properties

Compound Name3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
PubChem CID59365993
Molecular FormulaC41H45IrN2-
Molecular Weight758.04 g/mol
Exact Mass758.32
IUPAC Name3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
SMILESCC1(C)C2CCC1(C)C(c1cccc(C3CC4CCC3(C)C4(C)C)c1-c1cnc3c4[c-]cccc4c4ccccc4n13)C2.[Ir]
InChIInChI=1S/C41H45N2.Ir/c1-38(2)25-18-20-40(38,5)32(22-25)30-15-11-16-31(33-23-26-19-21-41(33,6)39(26,3)4)36(30)35-24-42-37-29-14-8-7-12-27(29)28-13-9-10-17-34(28)43(35)37;/h7-13,15-17,24-26,32-33H,18-23H2,1-6H3;/q-1;
InChIKeyFHFGYGSSXAQXMX-UHFFFAOYSA-N
XLogP10.96
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.04
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dicyclopropyl-4-methylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 58943938
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
CID 58944095
CID 58944095
iridium;7-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 58943914
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
carbanide;3-(2-carbazol-9-ylpropan-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;yttrium
CID 58162789
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
7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 58162565
magnesium;3-(2,6-dimethylphenyl)-6,7-bis(2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;chloride
CID 58163278
CID 58262191
CID 58262191
1,7,7-trimethyl-2-(2-methyl-3-phosphorosophenyl)bicyclo[2.2.1]heptane
CID 67639379
3-(2,3,4,5,6-pentamethylphenyl)imidazo[1,2-f]phenanthridine
CID 58162799

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The IUPAC name of 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) is 3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.
What is the SMILES notation for 3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The canonical SMILES for 3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is CC1(C)C2CCC1(C)C(c1cccc(C3CC4CCC3(C)C4(C)C)c1-c1cnc3c4[c-]cccc4c4ccccc4n13)C2.[Ir].
What is the InChIKey of 3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The InChIKey is FHFGYGSSXAQXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N2.Ir/c1-38(2)25-18-20-40(38,5)32(22-25)30-15-11-16-31(33-23-26-19-21-41(33,6)39(26,3)4)36(30)35-24-42-37-29-14-8-7-12-27(29)28-13-9-10-17-34(28)43(35)37;/h7-13,15-17,24-26,32-33H,18-23H2,1-6H3;/q-1;.
What are the key properties of 3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium has a molecular weight of 758.04 g/mol, XLogP of 10.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is sourced from PubChem (CID 59365993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).