20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9-thia-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

C50H45BN2OS — CID 164771247

About 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9-thia-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-thia-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 164771247) has the molecular formula C50H45BN2OS and a molecular weight of 732.80 g/mol. Its IUPAC name is 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9-thia-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-thia-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: 164771247
• Molecular Formula: C50H45BN2OS
• Molecular Weight: 732.80 g/mol
• Exact Mass: 732.33
• IUPAC Name: 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9-thia-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)cc3c1B2c1cccc2c4sc5ccccc5c4n-3c12
• InChI: InChI=1S/C50H45BN2OS/c1-48(2,3)28-21-23-35-38(24-28)52(37-18-13-15-32-31-22-20-29(49(4,5)6)27-41(31)54-46(32)37)39-25-30(50(7,8)9)26-40-43(39)51(35)36-17-12-16-34-44(36)53(40)45-33-14-10-11-19-42(33)55-47(34)45/h10-27H,1-9H3
• InChIKey: NEDXOLNMJOAUHI-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.80
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-thia-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-thia-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 164771247) is 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9-thia-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-thia-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-thia-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)cc3c1B2c1cccc2c4sc5ccccc5c4n-3c12.

What is the InChIKey of 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9-thia-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 NEDXOLNMJOAUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45BN2OS/c1-48(2,3)28-21-23-35-38(24-28)52(37-18-13-15-32-31-22-20-29(49(4,5)6)27-41(31)54-46(32)37)39-25-30(50(7,8)9)26-40-43(39)51(35)36-17-12-16-34-44(36)53(40)45-33-14-10-11-19-42(33)55-47(34)45/h10-27H,1-9H3.

What are the key properties of 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9-thia-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-thia-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 732.80 g/mol, XLogP of 12.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9-thia-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 164771247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).