(19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene

C44H42IrN6 — CID 154622260

About (19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene

(19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene (PubChem CID 154622260) has the molecular formula C44H42IrN6 and a molecular weight of 847.08 g/mol. Its IUPAC name is (19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene.

Molecular Properties

• Compound Name: (19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene
• PubChem CID: 154622260
• Molecular Formula: C44H42IrN6
• Molecular Weight: 847.08 g/mol
• Exact Mass: 847.31
• IUPAC Name: (19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene
• SMILES: CN1C=CN2C1=[Ir]=C1N(C)C=CN1C(C)(c1ccccc1)c1ccc3c(c1)c1nc(c4n1c1c(cccc31)C(C)(C)C4(C)C)[C@H]2c1ccccc1
• InChI: InChI=1S/C44H42N6.Ir/c1-42(2)36-20-14-19-34-33-22-21-32(44(5,31-17-12-9-13-18-31)49-26-24-47(7)29-49)27-35(33)41-45-37(40(43(42,3)4)50(41)39(34)36)38(30-15-10-8-11-16-30)48-25-23-46(6)28-48;/h8-27,38H,1-7H3;/t38-,44?;/m1./s1
• InChIKey: WMNMFLJBMPOYTG-MSFAHJIJSA-N
• XLogP: 8.27
• TPSA: 30.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.08
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene?

The IUPAC name of (19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene (CID 154622260) is (19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene.

What is the SMILES notation for (19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene?

The canonical SMILES for (19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene is CN1C=CN2C1=[Ir]=C1N(C)C=CN1C(C)(c1ccccc1)c1ccc3c(c1)c1nc(c4n1c1c(cccc31)C(C)(C)C4(C)C)[C@H]2c1ccccc1.

What is the InChIKey of (19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene?

The InChIKey is WMNMFLJBMPOYTG-MSFAHJIJSA-N. The full InChI is InChI=1S/C44H42N6.Ir/c1-42(2)36-20-14-19-34-33-22-21-32(44(5,31-17-12-9-13-18-31)49-26-24-47(7)29-49)27-35(33)41-45-37(40(43(42,3)4)50(41)39(34)36)38(30-15-10-8-11-16-30)48-25-23-46(6)28-48;/h8-27,38H,1-7H3;/t38-,44?;/m1./s1.

What are the key properties of (19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene?

(19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene has a molecular weight of 847.08 g/mol, XLogP of 8.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene is sourced from PubChem (CID 154622260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).