6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene

C57H69BN2S — CID 163419495

About 6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene

6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene (PubChem CID 163419495) has the molecular formula C57H69BN2S and a molecular weight of 825.07 g/mol. Its IUPAC name is 6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene.

Molecular Properties

• Compound Name: 6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene
• PubChem CID: 163419495
• Molecular Formula: C57H69BN2S
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.53
• IUPAC Name: 6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc(C(C)(C)C)ccc14)B3c1cc3c(cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C57H69BN2S/c1-34-26-46-49-47(27-34)60(39-21-18-35(19-22-39)52(2,3)4)50-41-23-20-36(53(5,6)7)31-48(41)61-51(50)58(49)44-32-42-43(57(16,17)25-24-56(42,14)15)33-45(44)59(46)40-29-37(54(8,9)10)28-38(30-40)55(11,12)13/h18-23,26-33H,24-25H2,1-17H3
• InChIKey: AHFRGFUCUQYCRZ-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	14.83
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 6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene?

The IUPAC name of 6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene (CID 163419495) is 6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene.

What is the SMILES notation for 6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene?

The canonical SMILES for 6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc(C(C)(C)C)ccc14)B3c1cc3c(cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)CCC3(C)C.

What is the InChIKey of 6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene?

The InChIKey is AHFRGFUCUQYCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69BN2S/c1-34-26-46-49-47(27-34)60(39-21-18-35(19-22-39)52(2,3)4)50-41-23-20-36(53(5,6)7)31-48(41)61-51(50)58(49)44-32-42-43(57(16,17)25-24-56(42,14)15)33-45(44)59(46)40-29-37(54(8,9)10)28-38(30-40)55(11,12)13/h18-23,26-33H,24-25H2,1-17H3.

What are the key properties of 6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene?

6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene has a molecular weight of 825.07 g/mol, XLogP of 14.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-14,21,21,24,24-pentamethyl-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),5,7,12(28),13,15,18,20(25),26-decaene is sourced from PubChem (CID 163419495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).