4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol)

C87H74Ir4N8O4-4 — CID 157172832

IUPAC4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.Cc1ccc(C)c(-c2ncnc3c2ccc2ccc[c-]c23)c1.Cc1ncnc2c1ccc1ccc[c-]c12.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3c(-c4ccc5ccccc5c4)ncnc3c12.[c-]1cccc2ccc3c(-c4cccc5ccccc45)ncnc3c12
InChIInChI=1S/2C22H13N2.C20H15N2.C13H9N2.2C5H12O2.4Ir/c1-3-9-17-15(6-1)8-5-11-19(17)22-20-13-12-16-7-2-4-10-18(16)21(20)23-14-24-22;1-2-7-17-13-18(10-9-15(17)5-1)21-20-12-11-16-6-3-4-8-19(16)22(20)24-14-23-21;1-13-7-8-14(2)18(11-13)20-17-10-9-15-5-3-4-6-16(15)19(17)21-12-22-20;1-9-11-7-6-10-4-2-3-5-12(10)13(11)15-8-14-9;2*1-4(6)3-5(2)7;;;;/h1-9,11-14H;1-7,9-14H;3-5,7-12H,1-2H3;2-4,6-8H,1H3;2*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;
InChIKeyXQWWWWXHMCXDFW-UHFFFAOYSA-N
MW2064.47 g/mol
LogP18.83
Rot. Bonds7

About 4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol)

4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol) (PubChem CID 157172832) has the molecular formula C87H74Ir4N8O4-4 and a molecular weight of 2064.47 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol).

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol)
PubChem CID157172832
Molecular FormulaC87H74Ir4N8O4-4
Molecular Weight2064.47 g/mol
Exact Mass2066.44
IUPAC Name4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.Cc1ccc(C)c(-c2ncnc3c2ccc2ccc[c-]c23)c1.Cc1ncnc2c1ccc1ccc[c-]c12.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3c(-c4ccc5ccccc5c4)ncnc3c12.[c-]1cccc2ccc3c(-c4cccc5ccccc45)ncnc3c12
InChIInChI=1S/2C22H13N2.C20H15N2.C13H9N2.2C5H12O2.4Ir/c1-3-9-17-15(6-1)8-5-11-19(17)22-20-13-12-16-7-2-4-10-18(16)21(20)23-14-24-22;1-2-7-17-13-18(10-9-15(17)5-1)21-20-12-11-16-6-3-4-8-19(16)22(20)24-14-23-21;1-13-7-8-14(2)18(11-13)20-17-10-9-15-5-3-4-6-16(15)19(17)21-12-22-20;1-9-11-7-6-10-4-2-3-5-12(10)13(11)15-8-14-9;2*1-4(6)3-5(2)7;;;;/h1-9,11-14H;1-7,9-14H;3-5,7-12H,1-2H3;2-4,6-8H,1H3;2*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;
InChIKeyXQWWWWXHMCXDFW-UHFFFAOYSA-N
XLogP18.83
TPSA184.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002064.47
LogP ≤ 518.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol)?
The IUPAC name of 4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol) (CID 157172832) is 4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol).
What is the SMILES notation for 4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol)?
The canonical SMILES for 4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol) is CC(O)CC(C)O.CC(O)CC(C)O.Cc1ccc(C)c(-c2ncnc3c2ccc2ccc[c-]c23)c1.Cc1ncnc2c1ccc1ccc[c-]c12.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3c(-c4ccc5ccccc5c4)ncnc3c12.[c-]1cccc2ccc3c(-c4cccc5ccccc45)ncnc3c12.
What is the InChIKey of 4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol)?
The InChIKey is XQWWWWXHMCXDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H13N2.C20H15N2.C13H9N2.2C5H12O2.4Ir/c1-3-9-17-15(6-1)8-5-11-19(17)22-20-13-12-16-7-2-4-10-18(16)21(20)23-14-24-22;1-2-7-17-13-18(10-9-15(17)5-1)21-20-12-11-16-6-3-4-8-19(16)22(20)24-14-23-21;1-13-7-8-14(2)18(11-13)20-17-10-9-15-5-3-4-6-16(15)19(17)21-12-22-20;1-9-11-7-6-10-4-2-3-5-12(10)13(11)15-8-14-9;2*1-4(6)3-5(2)7;;;;/h1-9,11-14H;1-7,9-14H;3-5,7-12H,1-2H3;2-4,6-8H,1H3;2*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;.
What are the key properties of 4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol)?
4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol) has a molecular weight of 2064.47 g/mol, XLogP of 18.83, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-10H-benzo[h]quinazolin-10-ide;tetrakis(iridium);4-methyl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-1-yl-10H-benzo[h]quinazolin-10-ide;4-naphthalen-2-yl-10H-benzo[h]quinazolin-10-ide;bis(pentane-2,4-diol) is sourced from PubChem (CID 157172832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).