CID 140637831

C43H38IrN5O — CID 140637831

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]cccc3c3ccccc3n12.CCN1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3]
InChIInChI=1S/C27H25N2.C16H13N3O.Ir/c1-17(2)19-13-9-14-20(18(3)4)26(19)25-16-28-27-23-12-6-5-10-21(23)22-11-7-8-15-24(22)29(25)27;1-2-18-10-17-19(11-18)14-8-5-7-13-12-6-3-4-9-15(12)20-16(13)14;/h5-11,13-18H,1-4H3;3-7,9-11H,2H2,1H3;/q-1;-2;+3
InChIKeyJILCUVWZXVPPSF-UHFFFAOYSA-N
MW833.03 g/mol
LogP10.94
Rot. Bonds5

About CID 140637831

CID 140637831 (PubChem CID 140637831) has the molecular formula C43H38IrN5O and a molecular weight of 833.03 g/mol.

Molecular Properties

Compound NameCID 140637831
PubChem CID140637831
Molecular FormulaC43H38IrN5O
Molecular Weight833.03 g/mol
Exact Mass833.27
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]cccc3c3ccccc3n12.CCN1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3]
InChIInChI=1S/C27H25N2.C16H13N3O.Ir/c1-17(2)19-13-9-14-20(18(3)4)26(19)25-16-28-27-23-12-6-5-10-21(23)22-11-7-8-15-24(22)29(25)27;1-2-18-10-17-19(11-18)14-8-5-7-13-12-6-3-4-9-15(12)20-16(13)14;/h5-11,13-18H,1-4H3;3-7,9-11H,2H2,1H3;/q-1;-2;+3
InChIKeyJILCUVWZXVPPSF-UHFFFAOYSA-N
XLogP10.94
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.03
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 158857881
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
3-[2,6-di(propan-2-yl)phenyl]-11-[[3-[2,6-di(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-id-11-yl]oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 140593918
CID 140637851
CID 140637851
7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 58162565
CID 140637801
CID 140637801
3-[2,6-bis(2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(3-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide);tris(dimethyl-phenyl-pyridin-2-ylsilane);3-[2,6-di(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;tetrakis(iridium);2-(phenoxy)pyridine
CID 157300432
CID 172504790
CID 172504790
CID 146934129
CID 146934129
magnesium;3-(2,6-dimethylphenyl)-6,7-bis(2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;chloride
CID 58163278
1-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium;iridium;2-phenylpyridine
CID 162462430

Frequently Asked Questions

What is the IUPAC name of CID 140637831?
The IUPAC name of CID 140637831 (CID 140637831) is not available.
What is the SMILES notation for CID 140637831?
The canonical SMILES for CID 140637831 is CC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]cccc3c3ccccc3n12.CCN1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3].
What is the InChIKey of CID 140637831?
The InChIKey is JILCUVWZXVPPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2.C16H13N3O.Ir/c1-17(2)19-13-9-14-20(18(3)4)26(19)25-16-28-27-23-12-6-5-10-21(23)22-11-7-8-15-24(22)29(25)27;1-2-18-10-17-19(11-18)14-8-5-7-13-12-6-3-4-9-15(12)20-16(13)14;/h5-11,13-18H,1-4H3;3-7,9-11H,2H2,1H3;/q-1;-2;+3.
What are the key properties of CID 140637831?
CID 140637831 has a molecular weight of 833.03 g/mol, XLogP of 10.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140637831 is sourced from PubChem (CID 140637831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).