13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene

C88H144B2N4O4Se2 — CID 176857439

About 13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene

13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene (PubChem CID 176857439) has the molecular formula C88H144B2N4O4Se2 and a molecular weight of 1501.69 g/mol. Its IUPAC name is 13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene.

Molecular Properties

• Compound Name: 13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
• PubChem CID: 176857439
• Molecular Formula: C88H144B2N4O4Se2
• Molecular Weight: 1501.69 g/mol
• Exact Mass: 1502.97
• IUPAC Name: 13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
• SMILES: CCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)c2cc3c(cc2-c2c1cc(B1OC(C)(C)C(C)(C)O1)c1n[se]nc21)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)c1cc(B2OC(C)(C)C(C)(C)O2)c2n[se]nc2c1-3
• InChI: InChI=1S/C88H144B2N4O4Se2/c1-13-17-21-25-29-33-37-41-45-49-53-57-61-87(62-58-54-50-46-42-38-34-30-26-22-18-14-2)71-65-70-72(66-69(71)77-73(87)67-75(79-81(77)93-99-91-79)89-95-83(5,6)84(7,8)96-89)88(63-59-55-51-47-43-39-35-31-27-23-19-15-3,64-60-56-52-48-44-40-36-32-28-24-20-16-4)74-68-76(80-82(78(70)74)94-100-92-80)90-97-85(9,10)86(11,12)98-90/h65-68H,13-64H2,1-12H3
• InChIKey: BPWJVGRYBMCINZ-UHFFFAOYSA-N
• XLogP: 25.18
• TPSA: 88.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 54
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1501.69
LogP ≤ 5	25.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

The IUPAC name of 13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene (CID 176857439) is 13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene.

What is the SMILES notation for 13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

The canonical SMILES for 13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene is CCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)c2cc3c(cc2-c2c1cc(B1OC(C)(C)C(C)(C)O1)c1n[se]nc21)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)c1cc(B2OC(C)(C)C(C)(C)O2)c2n[se]nc2c1-3.

What is the InChIKey of 13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

The InChIKey is BPWJVGRYBMCINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H144B2N4O4Se2/c1-13-17-21-25-29-33-37-41-45-49-53-57-61-87(62-58-54-50-46-42-38-34-30-26-22-18-14-2)71-65-70-72(66-69(71)77-73(87)67-75(79-81(77)93-99-91-79)89-95-83(5,6)84(7,8)96-89)88(63-59-55-51-47-43-39-35-31-27-23-19-15-3,64-60-56-52-48-44-40-36-32-28-24-20-16-4)74-68-76(80-82(78(70)74)94-100-92-80)90-97-85(9,10)86(11,12)98-90/h65-68H,13-64H2,1-12H3.

What are the key properties of 13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene has a molecular weight of 1501.69 g/mol, XLogP of 25.18, 54 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene is sourced from PubChem (CID 176857439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).