5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

C92H87B2N3O3 — CID 174067894

About 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (PubChem CID 174067894) has the molecular formula C92H87B2N3O3 and a molecular weight of 1304.35 g/mol. Its IUPAC name is 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

Molecular Properties

• Compound Name: 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
• PubChem CID: 174067894
• Molecular Formula: C92H87B2N3O3
• Molecular Weight: 1304.35 g/mol
• Exact Mass: 1303.69
• IUPAC Name: 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Oc2cc(-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)cc4c2B3c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2N4c2ccc(C(C)(C)C)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C92H87B2N3O3/c1-88(2,3)61-29-37-65(38-30-61)95(66-39-31-62(32-40-66)89(4,5)6)70-46-49-74-78(56-70)97(69-45-48-73(92(13,14)15)72(55-69)58-23-17-16-18-24-58)79-51-59(60-53-84-87-85(54-60)99-81-28-22-20-26-76(81)94(87)75-25-19-21-27-80(75)98-84)52-83-86(79)93(74)77-50-47-71(57-82(77)100-83)96(67-41-33-63(34-42-67)90(7,8)9)68-43-35-64(36-44-68)91(10,11)12/h16-57H,1-15H3
• InChIKey: VDBRPQAPHKLRIX-UHFFFAOYSA-N
• XLogP: 21.58
• TPSA: 37.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1304.35
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The IUPAC name of 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (CID 174067894) is 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

What is the SMILES notation for 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The canonical SMILES for 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Oc2cc(-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)cc4c2B3c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2N4c2ccc(C(C)(C)C)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The InChIKey is VDBRPQAPHKLRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H87B2N3O3/c1-88(2,3)61-29-37-65(38-30-61)95(66-39-31-62(32-40-66)89(4,5)6)70-46-49-74-78(56-70)97(69-45-48-73(92(13,14)15)72(55-69)58-23-17-16-18-24-58)79-51-59(60-53-84-87-85(54-60)99-81-28-22-20-26-76(81)94(87)75-25-19-21-27-80(75)98-84)52-83-86(79)93(74)77-50-47-71(57-82(77)100-83)96(67-41-33-63(34-42-67)90(7,8)9)68-43-35-64(36-44-68)91(10,11)12/h16-57H,1-15H3.

What are the key properties of 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine has a molecular weight of 1304.35 g/mol, XLogP of 21.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-14-(4-tert-butyl-3-phenylphenyl)-11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is sourced from PubChem (CID 174067894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).