14-tert-butyl-17-(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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

C63H77BN2O — CID 167384216

About 14-tert-butyl-17-(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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 167384216) has the molecular formula C63H77BN2O and a molecular weight of 889.13 g/mol. Its IUPAC name is 14-tert-butyl-17-(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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: 167384216
• Molecular Formula: C63H77BN2O
• Molecular Weight: 889.13 g/mol
• Exact Mass: 888.61
• IUPAC Name: 14-tert-butyl-17-(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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(N2c3cc4c(cc3B3c5oc6c(c5N(Cc5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(C(C)(C)C)cc2c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C63H77BN2O/c1-57(2,3)41-25-27-44(28-26-41)66-49-37-47-46(60(10,11)29-30-61(47,12)13)36-48(49)64-53-50(34-43(35-51(53)66)59(7,8)9)65(54-52-55(67-56(54)64)63(16,17)32-31-62(52,14)15)38-40-23-24-42(58(4,5)6)33-45(40)39-21-19-18-20-22-39/h18-28,33-37H,29-32,38H2,1-17H3
• InChIKey: ABNHCOZLFMKQNS-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.13
LogP ≤ 5	15.49
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-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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 167384216) is 14-tert-butyl-17-(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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(N2c3cc4c(cc3B3c5oc6c(c5N(Cc5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(C(C)(C)C)cc2c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 14-tert-butyl-17-(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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 ABNHCOZLFMKQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H77BN2O/c1-57(2,3)41-25-27-44(28-26-41)66-49-37-47-46(60(10,11)29-30-61(47,12)13)36-48(49)64-53-50(34-43(35-51(53)66)59(7,8)9)65(54-52-55(67-56(54)64)63(16,17)32-31-62(52,14)15)38-40-23-24-42(58(4,5)6)33-45(40)39-21-19-18-20-22-39/h18-28,33-37H,29-32,38H2,1-17H3.

What are the key properties of 14-tert-butyl-17-(4-tert-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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 889.13 g/mol, XLogP of 15.49, 4 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-butylphenyl)-11-[(4-tert-butyl-2-phenylphenyl)methyl]-5,5,8,8,21,21,24,24-octamethyl-3-oxa-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 167384216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).