16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene

C59H65BN2 — CID 174113253

About 16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene

16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene (PubChem CID 174113253) has the molecular formula C59H65BN2 and a molecular weight of 813.00 g/mol. Its IUPAC name is 16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene.

Molecular Properties

• Compound Name: 16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene
• PubChem CID: 174113253
• Molecular Formula: C59H65BN2
• Molecular Weight: 813.00 g/mol
• Exact Mass: 812.52
• IUPAC Name: 16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene
• SMILES: Cc1cc2c3c4c1c1cc5ccccc5cc1n4-c1cc4c(cc1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1-2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C59H65BN2/c1-34-26-39-38-30-43-45(58(10,11)24-22-56(43,6)7)32-49(38)62(37-18-19-41-42(29-37)55(4,5)21-20-54(41,2)3)60-47-31-44-46(59(12,13)25-23-57(44,8)9)33-50(47)61-48-28-36-17-15-14-16-35(36)27-40(48)51(34)53(61)52(39)60/h14-19,26-33H,20-25H2,1-13H3
• InChIKey: BYEPLWKQHVIWCW-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.00
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene?

The IUPAC name of 16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene (CID 174113253) is 16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene.

What is the SMILES notation for 16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene?

The canonical SMILES for 16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene is Cc1cc2c3c4c1c1cc5ccccc5cc1n4-c1cc4c(cc1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1-2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene?

The InChIKey is BYEPLWKQHVIWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65BN2/c1-34-26-39-38-30-43-45(58(10,11)24-22-56(43,6)7)32-49(38)62(37-18-19-41-42(29-37)55(4,5)21-20-54(41,2)3)60-47-31-44-46(59(12,13)25-23-57(44,8)9)33-50(47)61-48-28-36-17-15-14-16-35(36)27-40(48)51(34)53(61)52(39)60/h14-19,26-33H,20-25H2,1-13H3.

What are the key properties of 16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene?

16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene has a molecular weight of 813.00 g/mol, XLogP of 14.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16,16,19,19,28,28,31,31,37-nonamethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2,4,6,8,10,13,15(20),21,25,27(32),33,35(39),36-tetradecaene is sourced from PubChem (CID 174113253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).