3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+)

C77H69B3IrN3O6 — CID 140838634

About 3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+)

3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+) (PubChem CID 140838634) has the molecular formula C77H69B3IrN3O6 and a molecular weight of 1357.07 g/mol. Its IUPAC name is 3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+).

Molecular Properties

• Compound Name: 3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+)
• PubChem CID: 140838634
• Molecular Formula: C77H69B3IrN3O6
• Molecular Weight: 1357.07 g/mol
• Exact Mass: 1357.51
• IUPAC Name: 3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+)
• SMILES: CC1(C)OB(c2cc[c-]c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6[c-]ccc(B7OC(C)(C)C(C)(C)O7)c6)nc5)cc(-c5ccccc5-c5cnc6c(ccc7c(B8OC(C)(C)C(C)(C)O8)cc[c-]c76)c5)c4)cn3)c2)OC1(C)C.[Ir+3]
• InChI: InChI=1S/C77H69B3N3O6.Ir/c1-72(2)73(3,4)85-78(84-72)58-24-19-22-49(44-58)69-38-35-52(46-81-69)60-26-13-15-28-62(60)54-41-55(63-29-16-14-27-61(63)53-36-39-70(82-47-53)50-23-20-25-59(45-50)79-86-74(5,6)75(7,8)87-79)43-56(42-54)64-30-17-18-31-65(64)57-40-51-34-37-66-67(71(51)83-48-57)32-21-33-68(66)80-88-76(9,10)77(11,12)89-80;/h13-21,24-31,33-48H,1-12H3;/q-3;+3
• InChIKey: UGEGMCDUTDUGPD-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 94.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1357.07
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+)?

The IUPAC name of 3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+) (CID 140838634) is 3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+).

What is the SMILES notation for 3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+)?

The canonical SMILES for 3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+) is CC1(C)OB(c2cc[c-]c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6[c-]ccc(B7OC(C)(C)C(C)(C)O7)c6)nc5)cc(-c5ccccc5-c5cnc6c(ccc7c(B8OC(C)(C)C(C)(C)O8)cc[c-]c76)c5)c4)cn3)c2)OC1(C)C.[Ir+3].

What is the InChIKey of 3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+)?

The InChIKey is UGEGMCDUTDUGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H69B3N3O6.Ir/c1-72(2)73(3,4)85-78(84-72)58-24-19-22-49(44-58)69-38-35-52(46-81-69)60-26-13-15-28-62(60)54-41-55(63-29-16-14-27-61(63)53-36-39-70(82-47-53)50-23-20-25-59(45-50)79-86-74(5,6)75(7,8)87-79)43-56(42-54)64-30-17-18-31-65(64)57-40-51-34-37-66-67(71(51)83-48-57)32-21-33-68(66)80-88-76(9,10)77(11,12)89-80;/h13-21,24-31,33-48H,1-12H3;/q-3;+3.

What are the key properties of 3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+)?

3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+) has a molecular weight of 1357.07 g/mol, XLogP of 15.81, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3,5-bis[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-benzo[h]quinolin-10-ide;iridium(3+) is sourced from PubChem (CID 140838634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).