2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline

C127H89Ir5N15S-8 — CID 158041757

About 2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline

2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline (PubChem CID 158041757) has the molecular formula C127H89Ir5N15S-8 and a molecular weight of 2818.37 g/mol. Its IUPAC name is 2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline.

Molecular Properties

• Compound Name: 2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline
• PubChem CID: 158041757
• Molecular Formula: C127H89Ir5N15S-8
• Molecular Weight: 2818.37 g/mol
• Exact Mass: 2820.53
• IUPAC Name: 2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline
• SMILES: CC(C)(C)c1c[c-]c(-c2ncc3ccccc3n2)cc1.[C-](=C(\c1ccccc1)c1ccccn1)\c1ccccc1.[C-](=C(\c1ccccc1)c1ncnc2ccccc12)\c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc2ccccc2n1.[c-]1ccccc1-c1ncnc2ccccc12.[c-]1ccccc1-c1ncnc2ccccc12.[c-]1ccccc1-c1ncnc2ccccc12.[c-]1sccc1-c1ncnc2ccccc12
• InChI: InChI=1S/C22H15N2.C19H14N.C18H17N2.4C14H9N2.C12H7N2S.5Ir/c1-3-9-17(10-4-1)15-20(18-11-5-2-6-12-18)22-19-13-7-8-14-21(19)23-16-24-22;1-3-9-16(10-4-1)15-18(17-11-5-2-6-12-17)19-13-7-8-14-20-19;1-18(2,3)15-10-8-13(9-11-15)17-19-12-14-6-4-5-7-16(14)20-17;3*1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)15-10-16-14;1-2-6-11(7-3-1)14-15-10-12-8-4-5-9-13(12)16-14;1-2-4-11-10(3-1)12(14-8-13-11)9-5-6-15-7-9;;;;;/h1-14,16H;1-14H;4-8,10-12H,1-3H3;4*1-6,8-10H;1-6,8H;;;;;/q8*-1
• InChIKey: PGRIGUSOZFRDMM-UHFFFAOYSA-N
• XLogP: 29.21
• TPSA: 193.35 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2818.37
LogP ≤ 5	29.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline?

The IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline (CID 158041757) is 2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline.

What is the SMILES notation for 2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline?

The canonical SMILES for 2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline is CC(C)(C)c1c[c-]c(-c2ncc3ccccc3n2)cc1.[C-](=C(\c1ccccc1)c1ccccn1)\c1ccccc1.[C-](=C(\c1ccccc1)c1ncnc2ccccc12)\c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc2ccccc2n1.[c-]1ccccc1-c1ncnc2ccccc12.[c-]1ccccc1-c1ncnc2ccccc12.[c-]1ccccc1-c1ncnc2ccccc12.[c-]1sccc1-c1ncnc2ccccc12.

What is the InChIKey of 2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline?

The InChIKey is PGRIGUSOZFRDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N2.C19H14N.C18H17N2.4C14H9N2.C12H7N2S.5Ir/c1-3-9-17(10-4-1)15-20(18-11-5-2-6-12-18)22-19-13-7-8-14-21(19)23-16-24-22;1-3-9-16(10-4-1)15-18(17-11-5-2-6-12-17)19-13-7-8-14-20-19;1-18(2,3)15-10-8-13(9-11-15)17-19-12-14-6-4-5-7-16(14)20-17;3*1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)15-10-16-14;1-2-6-11(7-3-1)14-15-10-12-8-4-5-9-13(12)16-14;1-2-4-11-10(3-1)12(14-8-13-11)9-5-6-15-7-9;;;;;/h1-14,16H;1-14H;4-8,10-12H,1-3H3;4*1-6,8-10H;1-6,8H;;;;;/q8*-1;;;;;.

What are the key properties of 2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline?

2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline has a molecular weight of 2818.37 g/mol, XLogP of 29.21, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline is sourced from PubChem (CID 158041757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).