tris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate

C119H107FIr4N7O4-3 — CID 157381742

IUPACtris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate
SMILESCC(C)(C)c1ccc2c(cnc3c4[c-]cccc4ccc23)c1.COC(=O)c1ccccn1.Cc1cc(C(C)(C)C)ccc1-c1ccccn1.Cc1ccccc1-c1ccc(F)cn1.[H]/[O+]=C(\C=C(/OC)C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3c4ccccc4cnc3c12.[c-]1cccc2ccc3c4ccccc4cnc3c12.[c-]1cccc2ccc3c4ccccc4cnc3c12
InChIInChI=1S/C21H18N.3C17H10N.C16H19N.C12H10FN.C12H22O2.C7H7NO2.4Ir/c1-21(2,3)16-9-11-17-15(12-16)13-22-20-18-7-5-4-6-14(18)8-10-19(17)20;3*1-4-8-15-12(5-1)9-10-16-14-7-3-2-6-13(14)11-18-17(15)16;1-12-11-13(16(2,3)4)8-9-14(12)15-7-5-6-10-17-15;1-9-4-2-3-5-11(9)12-7-6-10(13)8-14-12;1-11(2,3)9(13)8-10(14-7)12(4,5)6;1-10-7(9)6-4-2-3-5-8-6;;;;/h4-6,8-13H,1-3H3;3*1-7,9-11H;5-11H,1-4H3;2-8H,1H3;8H,1-7H3;2-5H,1H3;;;;/q4*-1;;;;;;;;/p+1/b;;;;;;10-8-;;;;;
InChIKeyMHGCATLWRVMRAM-KQODHFANSA-O
MW2487.08 g/mol
LogP30.23
Rot. Bonds5

About tris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate

tris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate (PubChem CID 157381742) has the molecular formula C119H107FIr4N7O4-3 and a molecular weight of 2487.08 g/mol. Its IUPAC name is tris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate.

Molecular Properties

Compound Nametris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate
PubChem CID157381742
Molecular FormulaC119H107FIr4N7O4-3
Molecular Weight2487.08 g/mol
Exact Mass2488.69
IUPAC Nametris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate
SMILESCC(C)(C)c1ccc2c(cnc3c4[c-]cccc4ccc23)c1.COC(=O)c1ccccn1.Cc1cc(C(C)(C)C)ccc1-c1ccccn1.Cc1ccccc1-c1ccc(F)cn1.[H]/[O+]=C(\C=C(/OC)C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3c4ccccc4cnc3c12.[c-]1cccc2ccc3c4ccccc4cnc3c12.[c-]1cccc2ccc3c4ccccc4cnc3c12
InChIInChI=1S/C21H18N.3C17H10N.C16H19N.C12H10FN.C12H22O2.C7H7NO2.4Ir/c1-21(2,3)16-9-11-17-15(12-16)13-22-20-18-7-5-4-6-14(18)8-10-19(17)20;3*1-4-8-15-12(5-1)9-10-16-14-7-3-2-6-13(14)11-18-17(15)16;1-12-11-13(16(2,3)4)8-9-14(12)15-7-5-6-10-17-15;1-9-4-2-3-5-11(9)12-7-6-10(13)8-14-12;1-11(2,3)9(13)8-10(14-7)12(4,5)6;1-10-7(9)6-4-2-3-5-8-6;;;;/h4-6,8-13H,1-3H3;3*1-7,9-11H;5-11H,1-4H3;2-8H,1H3;8H,1-7H3;2-5H,1H3;;;;/q4*-1;;;;;;;;/p+1/b;;;;;;10-8-;;;;;
InChIKeyMHGCATLWRVMRAM-KQODHFANSA-O
XLogP30.23
TPSA147.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002487.08
LogP ≤ 530.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate?
The IUPAC name of tris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate (CID 157381742) is tris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate.
What is the SMILES notation for tris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate?
The canonical SMILES for tris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate is CC(C)(C)c1ccc2c(cnc3c4[c-]cccc4ccc23)c1.COC(=O)c1ccccn1.Cc1cc(C(C)(C)C)ccc1-c1ccccn1.Cc1ccccc1-c1ccc(F)cn1.[H]/[O+]=C(\C=C(/OC)C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3c4ccccc4cnc3c12.[c-]1cccc2ccc3c4ccccc4cnc3c12.[c-]1cccc2ccc3c4ccccc4cnc3c12.
What is the InChIKey of tris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate?
The InChIKey is MHGCATLWRVMRAM-KQODHFANSA-O. The full InChI is InChI=1S/C21H18N.3C17H10N.C16H19N.C12H10FN.C12H22O2.C7H7NO2.4Ir/c1-21(2,3)16-9-11-17-15(12-16)13-22-20-18-7-5-4-6-14(18)8-10-19(17)20;3*1-4-8-15-12(5-1)9-10-16-14-7-3-2-6-13(14)11-18-17(15)16;1-12-11-13(16(2,3)4)8-9-14(12)15-7-5-6-10-17-15;1-9-4-2-3-5-11(9)12-7-6-10(13)8-14-12;1-11(2,3)9(13)8-10(14-7)12(4,5)6;1-10-7(9)6-4-2-3-5-8-6;;;;/h4-6,8-13H,1-3H3;3*1-7,9-11H;5-11H,1-4H3;2-8H,1H3;8H,1-7H3;2-5H,1H3;;;;/q4*-1;;;;;;;;/p+1/b;;;;;;10-8-;;;;;.
What are the key properties of tris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate?
tris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate has a molecular weight of 2487.08 g/mol, XLogP of 30.23, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4H-benzo[c]phenanthridin-4-ide);8-tert-butyl-4H-benzo[c]phenanthridin-4-ide;2-(4-tert-butyl-2-methylphenyl)pyridine;5-fluoro-2-(2-methylphenyl)pyridine;tetrakis(iridium);[(Z)-5-methoxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;methyl pyridine-2-carboxylate is sourced from PubChem (CID 157381742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).