19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene

C34H32BNO2 — CID 170540919

About 19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene

19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene (PubChem CID 170540919) has the molecular formula C34H32BNO2 and a molecular weight of 497.45 g/mol. Its IUPAC name is 19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene.

Molecular Properties

• Compound Name: 19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene
• PubChem CID: 170540919
• Molecular Formula: C34H32BNO2
• Molecular Weight: 497.45 g/mol
• Exact Mass: 497.25
• IUPAC Name: 19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3Oc4ccccc4-c4cc5ccoc5c2c43)cc1
• InChI: InChI=1S/C34H32BNO2/c1-33(2,3)22-11-14-24(15-12-22)36-28-16-13-23(34(4,5)6)20-27(28)35-30-26(25-9-7-8-10-29(25)38-35)19-21-17-18-37-32(21)31(30)36/h7-20H,1-6H3
• InChIKey: UKQVZQVWCPQYJU-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 25.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.45
LogP ≤ 5	7.98
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 19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene?

The IUPAC name of 19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene (CID 170540919) is 19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene.

What is the SMILES notation for 19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene?

The canonical SMILES for 19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3Oc4ccccc4-c4cc5ccoc5c2c43)cc1.

What is the InChIKey of 19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene?

The InChIKey is UKQVZQVWCPQYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BNO2/c1-33(2,3)22-11-14-24(15-12-22)36-28-16-13-23(34(4,5)6)20-27(28)35-30-26(25-9-7-8-10-29(25)38-35)19-21-17-18-37-32(21)31(30)36/h7-20H,1-6H3.

What are the key properties of 19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene?

19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene has a molecular weight of 497.45 g/mol, XLogP of 7.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-23-(4-tert-butylphenyl)-3,15-dioxa-23-aza-16-borahexacyclo[14.7.1.02,6.08,24.09,14.017,22]tetracosa-1,4,6,8(24),9,11,13,17(22),18,20-decaene is sourced from PubChem (CID 170540919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).