20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene

C53H51BN2O — CID 164771033

About 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene

20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene (PubChem CID 164771033) has the molecular formula C53H51BN2O and a molecular weight of 742.82 g/mol. Its IUPAC name is 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene.

Molecular Properties

• Compound Name: 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
• PubChem CID: 164771033
• Molecular Formula: C53H51BN2O
• Molecular Weight: 742.82 g/mol
• Exact Mass: 742.41
• IUPAC Name: 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
• SMILES: CC(C)(C)c1ccc2c(c1)N(c1cccc3c1oc1cc(C(C)(C)C)ccc13)c1cc(C(C)(C)C)cc3c1B2c1cccc2c4c(n-3c12)-c1ccccc1C4(C)C
• InChI: InChI=1S/C53H51BN2O/c1-50(2,3)30-23-25-38-41(26-30)55(40-21-15-17-34-33-24-22-31(51(4,5)6)29-44(33)57-49(34)40)42-27-32(52(7,8)9)28-43-46(42)54(38)39-20-14-18-36-45-48(56(43)47(36)39)35-16-12-13-19-37(35)53(45,10)11/h12-29H,1-11H3
• InChIKey: HYIASPDDXUREKI-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.82
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The IUPAC name of 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene (CID 164771033) is 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene.

What is the SMILES notation for 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The canonical SMILES for 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene is CC(C)(C)c1ccc2c(c1)N(c1cccc3c1oc1cc(C(C)(C)C)ccc13)c1cc(C(C)(C)C)cc3c1B2c1cccc2c4c(n-3c12)-c1ccccc1C4(C)C.

What is the InChIKey of 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The InChIKey is HYIASPDDXUREKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51BN2O/c1-50(2,3)30-23-25-38-41(26-30)55(40-21-15-17-34-33-24-22-31(51(4,5)6)29-44(33)57-49(34)40)42-27-32(52(7,8)9)28-43-46(42)54(38)39-20-14-18-36-45-48(56(43)47(36)39)35-16-12-13-19-37(35)53(45,10)11/h12-29H,1-11H3.

What are the key properties of 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene has a molecular weight of 742.82 g/mol, XLogP of 12.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9,9-dimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene is sourced from PubChem (CID 164771033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).