2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene

C70H66BFIrN4S-2 — CID 177264348

About 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene

2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene (PubChem CID 177264348) has the molecular formula C70H66BFIrN4S-2 and a molecular weight of 1217.42 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene.

Molecular Properties

• Compound Name: 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene
• PubChem CID: 177264348
• Molecular Formula: C70H66BFIrN4S-2
• Molecular Weight: 1217.42 g/mol
• Exact Mass: 1217.47
• IUPAC Name: 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)cc3c1N2c1cc(-c2cc[c-]c(-c4ccccn4)c2)cc2c1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir]
• InChI: InChI=1S/C57H55BN3S.C13H11FN.Ir/c1-54(2,3)36-19-21-45-40(27-36)41-28-38(56(7,8)9)29-42-52(41)60(45)47-25-35(33-16-15-17-34(24-33)44-18-13-14-23-59-44)26-48-51(47)58(42)43-30-39(57(10,11)12)32-50-53(43)61(48)46-22-20-37(55(4,5)6)31-49(46)62-50;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h13-16,18-32H,1-12H3;3,5-8H,1-2H3;/q2*-1
• InChIKey: GZWRJJOXBBMLQD-UHFFFAOYSA-N
• XLogP: 16.88
• TPSA: 33.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1217.42
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene?

The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene (CID 177264348) is 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene.

What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene?

The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene is CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)cc3c1N2c1cc(-c2cc[c-]c(-c4ccccn4)c2)cc2c1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir].

What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene?

The InChIKey is GZWRJJOXBBMLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55BN3S.C13H11FN.Ir/c1-54(2,3)36-19-21-45-40(27-36)41-28-38(56(7,8)9)29-42-52(41)60(45)47-25-35(33-16-15-17-34(24-33)44-18-13-14-23-59-44)26-48-51(47)58(42)43-30-39(57(10,11)12)32-50-53(43)61(48)46-22-20-37(55(4,5)6)31-49(46)62-50;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h13-16,18-32H,1-12H3;3,5-8H,1-2H3;/q2*-1;.

What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene?

2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene has a molecular weight of 1217.42 g/mol, XLogP of 16.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;4,9,23,29-tetratert-butyl-16-(3-pyridin-2-ylbenzene-4-id-1-yl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene is sourced from PubChem (CID 177264348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).