5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane

C32H39B2NO4 — CID 176917203

About 5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane

5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane (PubChem CID 176917203) has the molecular formula C32H39B2NO4 and a molecular weight of 523.29 g/mol. Its IUPAC name is 5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane.

Molecular Properties

• Compound Name: 5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane
• PubChem CID: 176917203
• Molecular Formula: C32H39B2NO4
• Molecular Weight: 523.29 g/mol
• Exact Mass: 523.31
• IUPAC Name: 5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane
• SMILES: CC.CC1(C)OB(c2ccc3c(c2)c2cc(B4OC(C)(C)C(C)(C)O4)cc4c5ccccc5n3c42)OC1(C)C
• InChI: InChI=1S/C30H33B2NO4.C2H6/c1-27(2)28(3,4)35-31(34-27)18-13-14-25-21(15-18)23-17-19(32-36-29(5,6)30(7,8)37-32)16-22-20-11-9-10-12-24(20)33(25)26(22)23;1-2/h9-17H,1-8H3;1-2H3
• InChIKey: FLOUABXHPNARFX-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 41.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.29
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane?

The IUPAC name of 5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane (CID 176917203) is 5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane.

What is the SMILES notation for 5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane?

The canonical SMILES for 5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane is CC.CC1(C)OB(c2ccc3c(c2)c2cc(B4OC(C)(C)C(C)(C)O4)cc4c5ccccc5n3c42)OC1(C)C.

What is the InChIKey of 5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane?

The InChIKey is FLOUABXHPNARFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33B2NO4.C2H6/c1-27(2)28(3,4)35-31(34-27)18-13-14-25-21(15-18)23-17-19(32-36-29(5,6)30(7,8)37-32)16-22-20-11-9-10-12-24(20)33(25)26(22)23;1-2/h9-17H,1-8H3;1-2H3.

What are the key properties of 5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane?

5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane has a molecular weight of 523.29 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane is sourced from PubChem (CID 176917203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).