14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene

C71H80BN3O — CID 163528712

About 14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene

14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene (PubChem CID 163528712) has the molecular formula C71H80BN3O and a molecular weight of 1002.25 g/mol. Its IUPAC name is 14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene.

Molecular Properties

• Compound Name: 14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene
• PubChem CID: 163528712
• Molecular Formula: C71H80BN3O
• Molecular Weight: 1002.25 g/mol
• Exact Mass: 1001.64
• IUPAC Name: 14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene
• SMILES: CC(C)(C)c1ccc(-c2ccc(-c3nc4cc5c(cc4o3)B3c4cc6c(cc4N(c4ccc7c(c4)C(C)(C)CCC7(C)C)c4cc(C(C)(C)C)cc(c43)N5c3ccc(C(C)(C)C)cc3)C(C)(C)CCC6(C)C)cc2)cc1
• InChI: InChI=1S/C71H80BN3O/c1-65(2,3)46-24-22-44(23-25-46)43-18-20-45(21-19-43)64-73-57-42-59-56(41-62(57)76-64)72-55-39-53-54(71(16,17)35-34-70(53,14)15)40-58(55)75(50-30-31-51-52(38-50)69(12,13)33-32-68(51,10)11)61-37-48(67(7,8)9)36-60(63(61)72)74(59)49-28-26-47(27-29-49)66(4,5)6/h18-31,36-42H,32-35H2,1-17H3
• InChIKey: DLTIUGPZLWHYAM-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 32.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.25
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene?

The IUPAC name of 14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene (CID 163528712) is 14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene.

What is the SMILES notation for 14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene?

The canonical SMILES for 14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene is CC(C)(C)c1ccc(-c2ccc(-c3nc4cc5c(cc4o3)B3c4cc6c(cc4N(c4ccc7c(c4)C(C)(C)CCC7(C)C)c4cc(C(C)(C)C)cc(c43)N5c3ccc(C(C)(C)C)cc3)C(C)(C)CCC6(C)C)cc2)cc1.

What is the InChIKey of 14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene?

The InChIKey is DLTIUGPZLWHYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H80BN3O/c1-65(2,3)46-24-22-44(23-25-46)43-18-20-45(21-19-43)64-73-57-42-59-56(41-62(57)76-64)72-55-39-53-54(71(16,17)35-34-70(53,14)15)40-58(55)75(50-30-31-51-52(38-50)69(12,13)33-32-68(51,10)11)61-37-48(67(7,8)9)36-60(63(61)72)74(59)49-28-26-47(27-29-49)66(4,5)6/h18-31,36-42H,32-35H2,1-17H3.

What are the key properties of 14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene?

14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene has a molecular weight of 1002.25 g/mol, XLogP of 17.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-11-(4-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-oxa-7,11,17-triaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),6,9,12(28),13,15,18,20(25),26-decaene is sourced from PubChem (CID 163528712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).