17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C61H48BNO — CID 155637216

About 17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 155637216) has the molecular formula C61H48BNO and a molecular weight of 821.87 g/mol. Its IUPAC name is 17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 155637216
• Molecular Formula: C61H48BNO
• Molecular Weight: 821.87 g/mol
• Exact Mass: 821.38
• IUPAC Name: 17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)-n2c5ccc(-c6ccccc6-c6ccccc6)cc5c5cc(-c6ccccc6-c6ccccc6)cc(c52)B4c2cc(C(C)(C)C)ccc2O3)c(C)c1
• InChI: InChI=1S/C61H48BNO/c1-37-29-38(2)58(39(3)30-37)44-34-55-59-57(35-44)64-56-28-26-45(61(4,5)6)36-52(56)62(59)53-33-43(49-24-16-14-22-47(49)41-19-11-8-12-20-41)32-51-50-31-42(25-27-54(50)63(55)60(51)53)48-23-15-13-21-46(48)40-17-9-7-10-18-40/h7-36H,1-6H3
• InChIKey: LTNKXCBOJYGELO-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.87
LogP ≤ 5	14.28
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 17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 155637216) is 17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is Cc1cc(C)c(-c2cc3c4c(c2)-n2c5ccc(-c6ccccc6-c6ccccc6)cc5c5cc(-c6ccccc6-c6ccccc6)cc(c52)B4c2cc(C(C)(C)C)ccc2O3)c(C)c1.

What is the InChIKey of 17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is LTNKXCBOJYGELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48BNO/c1-37-29-38(2)58(39(3)30-37)44-34-55-59-57(35-44)64-56-28-26-45(61(4,5)6)36-52(56)62(59)53-33-43(49-24-16-14-22-47(49)41-19-11-8-12-20-41)32-51-50-31-42(25-27-54(50)63(55)60(51)53)48-23-15-13-21-46(48)40-17-9-7-10-18-40/h7-36H,1-6H3.

What are the key properties of 17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 821.87 g/mol, XLogP of 14.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-6,11-bis(2-phenylphenyl)-24-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 155637216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).