5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene

C45H36BNO — CID 170544117

About 5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene

5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene (PubChem CID 170544117) has the molecular formula C45H36BNO and a molecular weight of 617.60 g/mol. Its IUPAC name is 5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene.

Molecular Properties

• Compound Name: 5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene
• PubChem CID: 170544117
• Molecular Formula: C45H36BNO
• Molecular Weight: 617.60 g/mol
• Exact Mass: 617.29
• IUPAC Name: 5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccccc3C(C)(C)c3ccc4c5c6oc(-c7ccccc7)c(-c7ccccc7)c6ccc5n-2c4c31
• InChI: InChI=1S/C45H36BNO/c1-44(2,3)29-20-24-36-35(26-29)46-34-19-13-12-18-32(34)45(4,5)33-23-21-30-39-37(47(36)41(30)40(33)46)25-22-31-38(27-14-8-6-9-15-27)42(48-43(31)39)28-16-10-7-11-17-28/h6-26H,1-5H3
• InChIKey: KJAHEGRSXXYMBR-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene?

The IUPAC name of 5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene (CID 170544117) is 5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene.

What is the SMILES notation for 5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene?

The canonical SMILES for 5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene is CC(C)(C)c1ccc2c(c1)B1c3ccccc3C(C)(C)c3ccc4c5c6oc(-c7ccccc7)c(-c7ccccc7)c6ccc5n-2c4c31.

What is the InChIKey of 5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene?

The InChIKey is KJAHEGRSXXYMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36BNO/c1-44(2,3)29-20-24-36-35(26-29)46-34-19-13-12-18-32(34)45(4,5)33-23-21-30-39-37(47(36)41(30)40(33)46)25-22-31-38(27-14-8-6-9-15-27)42(48-43(31)39)28-16-10-7-11-17-28/h6-26H,1-5H3.

What are the key properties of 5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene?

5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene has a molecular weight of 617.60 g/mol, XLogP of 9.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene is sourced from PubChem (CID 170544117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).