18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene

C38H39BN2O — CID 162427991

About 18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene

18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene (PubChem CID 162427991) has the molecular formula C38H39BN2O and a molecular weight of 550.56 g/mol. Its IUPAC name is 18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene.

Molecular Properties

• Compound Name: 18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene
• PubChem CID: 162427991
• Molecular Formula: C38H39BN2O
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.32
• IUPAC Name: 18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene
• SMILES: CC(C)(C)Cc1nc2cc(C(C)(C)C)cc3c2n1-c1cc(C(C)(C)C)cc2c1B3c1ccc3c(oc4ccccc43)c1-2
• InChI: InChI=1S/C38H39BN2O/c1-36(2,3)20-31-40-28-18-22(38(7,8)9)17-27-34(28)41(31)29-19-21(37(4,5)6)16-25-32-26(39(27)33(25)29)15-14-24-23-12-10-11-13-30(23)42-35(24)32/h10-19H,20H2,1-9H3
• InChIKey: NPUHPBCTZDLLBH-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	7.92
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 18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene?

The IUPAC name of 18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene (CID 162427991) is 18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene.

What is the SMILES notation for 18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene?

The canonical SMILES for 18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene is CC(C)(C)Cc1nc2cc(C(C)(C)C)cc3c2n1-c1cc(C(C)(C)C)cc2c1B3c1ccc3c(oc4ccccc43)c1-2.

What is the InChIKey of 18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene?

The InChIKey is NPUHPBCTZDLLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39BN2O/c1-36(2,3)20-31-40-28-18-22(38(7,8)9)17-27-34(28)41(31)29-19-21(37(4,5)6)16-25-32-26(39(27)33(25)29)15-14-24-23-12-10-11-13-30(23)42-35(24)32/h10-19H,20H2,1-9H3.

What are the key properties of 18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene?

18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene has a molecular weight of 550.56 g/mol, XLogP of 7.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,26-ditert-butyl-22-(2,2-dimethylpropyl)-4-oxa-21,23-diaza-15-boraoctacyclo[13.12.1.116,20.02,14.03,11.05,10.024,28.023,29]nonacosa-1(28),2(14),3(11),5,7,9,12,16,18,20(29),21,24,26-tridecaene is sourced from PubChem (CID 162427991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).