iridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline

C49H36IrN4-2 — CID 169033096

IUPACiridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline
SMILESCC(C)Cc1ccc2cnc(-c3[c-]cccc3)cc2c1.[Ir].[c-]1cc2c3ccccc3n(-c3ccccc3)c2cc1-c1ncc2cc3ccccc3cc2n1
InChIInChI=1S/C30H18N3.C19H18N.Ir/c1-2-10-24(11-3-1)33-28-13-7-6-12-25(28)26-15-14-22(18-29(26)33)30-31-19-23-16-20-8-4-5-9-21(20)17-27(23)32-30;1-14(2)10-15-8-9-17-13-20-19(12-18(17)11-15)16-6-4-3-5-7-16;/h1-13,15-19H;3-6,8-9,11-14H,10H2,1-2H3;/q2*-1;
InChIKeyPYOWNIACIKNCCB-UHFFFAOYSA-N
MW873.07 g/mol
LogP12.25
Rot. Bonds5

About iridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline

iridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline (PubChem CID 169033096) has the molecular formula C49H36IrN4-2 and a molecular weight of 873.07 g/mol. Its IUPAC name is iridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline.

Molecular Properties

Compound Nameiridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline
PubChem CID169033096
Molecular FormulaC49H36IrN4-2
Molecular Weight873.07 g/mol
Exact Mass873.26
IUPAC Nameiridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline
SMILESCC(C)Cc1ccc2cnc(-c3[c-]cccc3)cc2c1.[Ir].[c-]1cc2c3ccccc3n(-c3ccccc3)c2cc1-c1ncc2cc3ccccc3cc2n1
InChIInChI=1S/C30H18N3.C19H18N.Ir/c1-2-10-24(11-3-1)33-28-13-7-6-12-25(28)26-15-14-22(18-29(26)33)30-31-19-23-16-20-8-4-5-9-21(20)17-27(23)32-30;1-14(2)10-15-8-9-17-13-20-19(12-18(17)11-15)16-6-4-3-5-7-16;/h1-13,15-19H;3-6,8-9,11-14H,10H2,1-2H3;/q2*-1;
InChIKeyPYOWNIACIKNCCB-UHFFFAOYSA-N
XLogP12.25
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.07
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide
CID 158636436
3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline
CID 162238696
iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 164750058
[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine
CID 164706399
[6-(2H-dibenzofuran-2-id-3-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-(2H-dibenzothiophen-2-id-3-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;[6-(9-ethyl-3H-carbazol-3-id-2-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;tetrakis(iridium);tetrakis(2-phenylpyridine);trimethyl-[4-(2-methylpropyl)-6-(9-phenyl-3H-carbazol-3-id-2-yl)-3-pyridinyl]silane
CID 157346467
4,5-dimethyl-2-phenylpyridine;iridium;2-phenylpyrido[4,3-g]quinazoline
CID 169032996
iridium;4-phenyl-2-phenyl-1,3,5-triazine;9-(6-phenyl-3-pyridinyl)carbazole
CID 140812307
4-ethyl-5-phenyl-2-phenylpyridine;iridium;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide
CID 59500290
iridium;4-methyl-5-phenyl-2-phenylpyridine;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide
CID 59500281
[6-(9-ethyl-2H-carbazol-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;bis(iridium);2-methyl-6-phenylpyridine;2-phenyl-6-(trideuteriomethyl)pyridine;trimethyl-[4-(2-methylpropyl)-6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane
CID 158782772
7-(2-methylpropyl)-3-phenylisoquinoline
CID 170528428
iridium;2-pentan-3-yl-6-(1-phenylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156667530

Frequently Asked Questions

What is the IUPAC name of iridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline?
The IUPAC name of iridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline (CID 169033096) is iridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline.
What is the SMILES notation for iridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline?
The canonical SMILES for iridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline is CC(C)Cc1ccc2cnc(-c3[c-]cccc3)cc2c1.[Ir].[c-]1cc2c3ccccc3n(-c3ccccc3)c2cc1-c1ncc2cc3ccccc3cc2n1.
What is the InChIKey of iridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline?
The InChIKey is PYOWNIACIKNCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N3.C19H18N.Ir/c1-2-10-24(11-3-1)33-28-13-7-6-12-25(28)26-15-14-22(18-29(26)33)30-31-19-23-16-20-8-4-5-9-21(20)17-27(23)32-30;1-14(2)10-15-8-9-17-13-20-19(12-18(17)11-15)16-6-4-3-5-7-16;/h1-13,15-19H;3-6,8-9,11-14H,10H2,1-2H3;/q2*-1;.
What are the key properties of iridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline?
iridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline has a molecular weight of 873.07 g/mol, XLogP of 12.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6-(2-methylpropyl)-3-phenylisoquinoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline is sourced from PubChem (CID 169033096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).