7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine

C68H74BF2N3O — CID 163457428

About 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine

7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine (PubChem CID 163457428) has the molecular formula C68H74BF2N3O and a molecular weight of 998.17 g/mol. Its IUPAC name is 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine.

Molecular Properties

• Compound Name: 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine
• PubChem CID: 163457428
• Molecular Formula: C68H74BF2N3O
• Molecular Weight: 998.17 g/mol
• Exact Mass: 997.59
• IUPAC Name: 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4F)c4ccccc4F)cc4c3B(c3cc5c(cc3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(C)(C)CCC5(C)C)c3oc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C68H74BF2N3O/c1-63(2,3)41-25-28-45(29-26-41)74-58-38-47(72(54-23-19-17-21-52(54)70)55-24-20-18-22-53(55)71)37-57-60(58)69(62-61(74)48-36-42(64(4,5)6)27-30-59(48)75-62)51-39-49-50(68(15,16)32-31-67(49,13)14)40-56(51)73(57)46-34-43(65(7,8)9)33-44(35-46)66(10,11)12/h17-30,33-40H,31-32H2,1-16H3
• InChIKey: BLQZOVJQZVJNET-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.17
LogP ≤ 5	17.80
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 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine?

The IUPAC name of 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine (CID 163457428) is 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine.

What is the SMILES notation for 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine?

The canonical SMILES for 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4F)c4ccccc4F)cc4c3B(c3cc5c(cc3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(C)(C)CCC5(C)C)c3oc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine?

The InChIKey is BLQZOVJQZVJNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74BF2N3O/c1-63(2,3)41-25-28-45(29-26-41)74-58-38-47(72(54-23-19-17-21-52(54)70)55-24-20-18-22-53(55)71)37-57-60(58)69(62-61(74)48-36-42(64(4,5)6)27-30-59(48)75-62)51-39-49-50(68(15,16)32-31-67(49,13)14)40-56(51)73(57)46-34-43(65(7,8)9)33-44(35-46)66(10,11)12/h17-30,33-40H,31-32H2,1-16H3.

What are the key properties of 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine?

7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine has a molecular weight of 998.17 g/mol, XLogP of 17.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-(4-tert-butylphenyl)-17-(3,5-ditert-butylphenyl)-N,N-bis(2-fluorophenyl)-21,21,24,24-tetramethyl-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),5,7,12(28),13,15,18,20(25),26-decaen-14-amine is sourced from PubChem (CID 163457428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).