11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene

C54H67BN2S — CID 167371370

About 11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene

11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene (PubChem CID 167371370) has the molecular formula C54H67BN2S and a molecular weight of 787.02 g/mol. Its IUPAC name is 11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene.

Molecular Properties

• Compound Name: 11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene
• PubChem CID: 167371370
• Molecular Formula: C54H67BN2S
• Molecular Weight: 787.02 g/mol
• Exact Mass: 786.51
• IUPAC Name: 11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene
• SMILES: CCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1C(C)(C)CCC4(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C54H67BN2S/c1-16-33-29-42-45-43(30-33)57(37-23-19-35(20-24-37)50(5,6)7)46-44-47(54(14,15)28-27-53(44,12)13)58-48(46)55(45)40-31-38-39(52(10,11)26-25-51(38,8)9)32-41(40)56(42)36-21-17-34(18-22-36)49(2,3)4/h17-24,29-32H,16,25-28H2,1-15H3
• InChIKey: OGOLEEIPGHEVGT-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.02
LogP ≤ 5	13.69
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 11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene?

The IUPAC name of 11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene (CID 167371370) is 11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene.

What is the SMILES notation for 11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene?

The canonical SMILES for 11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene is CCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1C(C)(C)CCC4(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene?

The InChIKey is OGOLEEIPGHEVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67BN2S/c1-16-33-29-42-45-43(30-33)57(37-23-19-35(20-24-37)50(5,6)7)46-44-47(54(14,15)28-27-53(44,12)13)58-48(46)55(45)40-31-38-39(52(10,11)26-25-51(38,8)9)32-41(40)56(42)36-21-17-34(18-22-36)49(2,3)4/h17-24,29-32H,16,25-28H2,1-15H3.

What are the key properties of 11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene?

11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene has a molecular weight of 787.02 g/mol, XLogP of 13.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene is sourced from PubChem (CID 167371370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).