9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C100H106B4IN3O11 — CID 159133940

About 9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159133940) has the molecular formula C100H106B4IN3O11 and a molecular weight of 1696.11 g/mol. Its IUPAC name is 9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159133940
• Molecular Formula: C100H106B4IN3O11
• Molecular Weight: 1696.11 g/mol
• Exact Mass: 1695.72
• IUPAC Name: 9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3oc4ccccc4c23)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3oc4ccccc4c23)OC1(C)C.Ic1ccc2c(c1)c1ccccc1n2-c1cccc2oc3ccccc3c12
• InChI: InChI=1S/2C30H26BNO3.C24H14INO.C12H24B2O4.4CH4/c2*1-29(2)30(3,4)35-31(34-29)19-16-17-24-22(18-19)20-10-5-7-12-23(20)32(24)25-13-9-15-27-28(25)21-11-6-8-14-26(21)33-27;25-15-12-13-20-18(14-15)16-6-1-3-8-19(16)26(20)21-9-5-11-23-24(21)17-7-2-4-10-22(17)27-23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;;;/h2*5-18H,1-4H3;1-14H;1-8H3;4*1H4
• InChIKey: KHFXUGRHBAUMQL-UHFFFAOYSA-N
• XLogP: 26.05
• TPSA: 128.05 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1696.11
LogP ≤ 5	26.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159133940) is 9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3oc4ccccc4c23)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3oc4ccccc4c23)OC1(C)C.Ic1ccc2c(c1)c1ccccc1n2-c1cccc2oc3ccccc3c12.

What is the InChIKey of 9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is KHFXUGRHBAUMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H26BNO3.C24H14INO.C12H24B2O4.4CH4/c2*1-29(2)30(3,4)35-31(34-29)19-16-17-24-22(18-19)20-10-5-7-12-23(20)32(24)25-13-9-15-27-28(25)21-11-6-8-14-26(21)33-27;25-15-12-13-20-18(14-15)16-6-1-3-8-19(16)26(20)21-9-5-11-23-24(21)17-7-2-4-10-22(17)27-23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;;;/h2*5-18H,1-4H3;1-14H;1-8H3;4*1H4.

What are the key properties of 9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1696.11 g/mol, XLogP of 26.05, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzofuran-1-yl-3-iodocarbazole;bis(9-dibenzofuran-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole);methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159133940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).