14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene

C66H77BN2S — CID 167373823

About 14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene

14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene (PubChem CID 167373823) has the molecular formula C66H77BN2S and a molecular weight of 941.23 g/mol. Its IUPAC name is 14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene.

Molecular Properties

• Compound Name: 14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene
• PubChem CID: 167373823
• Molecular Formula: C66H77BN2S
• Molecular Weight: 941.23 g/mol
• Exact Mass: 940.59
• IUPAC Name: 14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3cc5c(cc3N4c3ccc(C(C)(C)C)cc3-c3ccc4ccccc4c3)C(C)(C)CCC5(C)C)c3sc4c(c32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C66H77BN2S/c1-60(2,3)43-24-27-46(28-25-43)68-53-36-45(62(7,8)9)37-54-56(53)67(59-57(68)55-58(70-59)66(16,17)33-32-65(55,14)15)50-38-48-49(64(12,13)31-30-63(48,10)11)39-52(50)69(54)51-29-26-44(61(4,5)6)35-47(51)42-23-22-40-20-18-19-21-41(40)34-42/h18-29,34-39H,30-33H2,1-17H3
• InChIKey: POZBQKLMPUCMPY-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.23
LogP ≤ 5	17.24
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 14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene?

The IUPAC name of 14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene (CID 167373823) is 14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene.

What is the SMILES notation for 14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene?

The canonical SMILES for 14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3cc5c(cc3N4c3ccc(C(C)(C)C)cc3-c3ccc4ccccc4c3)C(C)(C)CCC5(C)C)c3sc4c(c32)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene?

The InChIKey is POZBQKLMPUCMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H77BN2S/c1-60(2,3)43-24-27-46(28-25-43)68-53-36-45(62(7,8)9)37-54-56(53)67(59-57(68)55-58(70-59)66(16,17)33-32-65(55,14)15)50-38-48-49(64(12,13)31-30-63(48,10)11)39-52(50)69(54)51-29-26-44(61(4,5)6)35-47(51)42-23-22-40-20-18-19-21-41(40)34-42/h18-29,34-39H,30-33H2,1-17H3.

What are the key properties of 14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene?

14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene has a molecular weight of 941.23 g/mol, XLogP of 17.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-17-(4-tert-butyl-2-naphthalen-2-ylphenyl)-11-(4-tert-butylphenyl)-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(28),13,15,18,20(25),26-octaene is sourced from PubChem (CID 167373823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).