14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene

C31H31BN2O2 — CID 144508346

About 14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene

14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene (PubChem CID 144508346) has the molecular formula C31H31BN2O2 and a molecular weight of 474.41 g/mol. Its IUPAC name is 14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene.

Molecular Properties

• Compound Name: 14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene
• PubChem CID: 144508346
• Molecular Formula: C31H31BN2O2
• Molecular Weight: 474.41 g/mol
• Exact Mass: 474.25
• IUPAC Name: 14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene
• SMILES: C=C.CC.CC1(C)COB(c2ccc3c(c2)c2cc4ccccc4cc2c2nc4ccccc4n32)O1
• InChI: InChI=1S/C27H21BN2O2.C2H6.C2H4/c1-27(2)16-31-28(32-27)19-11-12-24-21(15-19)20-13-17-7-3-4-8-18(17)14-22(20)26-29-23-9-5-6-10-25(23)30(24)26;2*1-2/h3-15H,16H2,1-2H3;1-2H3;1-2H2
• InChIKey: WEHZJTRJHRNKRJ-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 35.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.41
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene?

The IUPAC name of 14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene (CID 144508346) is 14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene.

What is the SMILES notation for 14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene?

The canonical SMILES for 14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene is C=C.CC.CC1(C)COB(c2ccc3c(c2)c2cc4ccccc4cc2c2nc4ccccc4n32)O1.

What is the InChIKey of 14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene?

The InChIKey is WEHZJTRJHRNKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BN2O2.C2H6.C2H4/c1-27(2)16-31-28(32-27)19-11-12-24-21(15-19)20-13-17-7-3-4-8-18(17)14-22(20)26-29-23-9-5-6-10-25(23)30(24)26;2*1-2/h3-15H,16H2,1-2H3;1-2H3;1-2H2.

What are the key properties of 14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene?

14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene has a molecular weight of 474.41 g/mol, XLogP of 7.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;ethane;ethene is sourced from PubChem (CID 144508346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).