5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine

C63H59BN4O — CID 163807751

About 5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine

5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine (PubChem CID 163807751) has the molecular formula C63H59BN4O and a molecular weight of 899.00 g/mol. Its IUPAC name is 5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine.

Molecular Properties

• Compound Name: 5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine
• PubChem CID: 163807751
• Molecular Formula: C63H59BN4O
• Molecular Weight: 899.00 g/mol
• Exact Mass: 898.48
• IUPAC Name: 5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6cc7oc8cc(N(c9ccccc9)c9ccccc9)ccc8c7cc6N(c6ccccc6)c6nccc3c64)C(C)(C)CCC5(C)C)ccc21
• InChI: InChI=1S/C63H59BN4O/c1-60(2)29-30-61(3,4)48-34-43(25-27-47(48)60)67-53-28-33-65-59-58(53)64(51-37-49-50(38-55(51)67)63(7,8)32-31-62(49,5)6)52-39-57-46(36-54(52)68(59)42-22-16-11-17-23-42)45-26-24-44(35-56(45)69-57)66(40-18-12-9-13-19-40)41-20-14-10-15-21-41/h9-28,33-39H,29-32H2,1-8H3
• InChIKey: NKMVUHRVCKYUSG-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 35.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.00
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine?

The IUPAC name of 5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine (CID 163807751) is 5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine.

What is the SMILES notation for 5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine?

The canonical SMILES for 5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine is CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6cc7oc8cc(N(c9ccccc9)c9ccccc9)ccc8c7cc6N(c6ccccc6)c6nccc3c64)C(C)(C)CCC5(C)C)ccc21.

What is the InChIKey of 5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine?

The InChIKey is NKMVUHRVCKYUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59BN4O/c1-60(2)29-30-61(3,4)48-34-43(25-27-47(48)60)67-53-28-33-65-59-58(53)64(51-37-49-50(38-55(51)67)63(7,8)32-31-62(49,5)6)52-39-57-46(36-54(52)68(59)42-22-16-11-17-23-42)45-26-24-44(35-56(45)69-57)66(40-18-12-9-13-19-40)41-20-14-10-15-21-41/h9-28,33-39H,29-32H2,1-8H3.

What are the key properties of 5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine?

5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine has a molecular weight of 899.00 g/mol, XLogP of 15.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8-tetramethyl-N,N,18-triphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-12,16,18-triaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),22(27),23,25,30-dodecaen-25-amine is sourced from PubChem (CID 163807751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).