17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene

C66H67BN2O2 — CID 174017243

About 17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene

17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene (PubChem CID 174017243) has the molecular formula C66H67BN2O2 and a molecular weight of 931.09 g/mol. Its IUPAC name is 17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene.

Molecular Properties

• Compound Name: 17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene
• PubChem CID: 174017243
• Molecular Formula: C66H67BN2O2
• Molecular Weight: 931.09 g/mol
• Exact Mass: 930.53
• IUPAC Name: 17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3B4c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc7c(oc8ccccc87)c(c54)-c4cc5c(cc43)oc3ccccc35)C(C)(C)CCC6(C)C)ccc21
• InChI: InChI=1S/C66H67BN2O2/c1-61(2)25-27-63(5,6)47-31-38(21-23-45(47)61)68-53-36-50-49(65(9,10)29-30-66(50,11)12)35-51(53)67-59-54(68)34-43-41-18-14-16-20-56(41)71-60(43)58(59)44-33-42-40-17-13-15-19-55(40)70-57(42)37-52(44)69(67)39-22-24-46-48(32-39)64(7,8)28-26-62(46,3)4/h13-24,31-37H,25-30H2,1-12H3
• InChIKey: KCGRBKOIRGFAJQ-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.09
LogP ≤ 5	17.24
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 17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene?

The IUPAC name of 17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene (CID 174017243) is 17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene.

What is the SMILES notation for 17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene?

The canonical SMILES for 17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene is CC1(C)CCC(C)(C)c2cc(N3B4c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc7c(oc8ccccc87)c(c54)-c4cc5c(cc43)oc3ccccc35)C(C)(C)CCC6(C)C)ccc21.

What is the InChIKey of 17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene?

The InChIKey is KCGRBKOIRGFAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H67BN2O2/c1-61(2)25-27-63(5,6)47-31-38(21-23-45(47)61)68-53-36-50-49(65(9,10)29-30-66(50,11)12)35-51(53)67-59-54(68)34-43-41-18-14-16-20-56(41)71-60(43)58(59)44-33-42-40-17-13-15-19-55(40)70-57(42)37-52(44)69(67)39-22-24-46-48(32-39)64(7,8)28-26-62(46,3)4/h13-24,31-37H,25-30H2,1-12H3.

What are the key properties of 17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene?

17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene has a molecular weight of 931.09 g/mol, XLogP of 17.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17,17,20,20-tetramethyl-13,25-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,29-dioxa-13,25-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.014,23.016,21.026,38.028,36.030,35]nonatriaconta-1,4,6,8,10,12(39),14,16(21),22,26(38),27,30,32,34,36-pentadecaene is sourced from PubChem (CID 174017243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).