23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene

C67H65BN2O — CID 174128262

About 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene

23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene (PubChem CID 174128262) has the molecular formula C67H65BN2O and a molecular weight of 925.08 g/mol. Its IUPAC name is 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene.

Molecular Properties

• Compound Name: 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene
• PubChem CID: 174128262
• Molecular Formula: C67H65BN2O
• Molecular Weight: 925.08 g/mol
• Exact Mass: 924.52
• IUPAC Name: 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4c(cc5c(c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4ccc6c(oc7ccccc76)c43)C(C)(C)c3ccccc3-5)-c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C67H65BN2O/c1-63(2,3)41-26-29-43(30-27-41)70-56-39-53-52(65(7,8)34-35-66(53,9)10)38-48(56)50-37-49-44-22-16-18-24-51(44)67(11,12)58(49)61-59(50)68(70)60-55(33-31-46-45-23-17-19-25-57(45)71-62(46)60)69(61)54-32-28-42(64(4,5)6)36-47(54)40-20-14-13-15-21-40/h13-33,36-39H,34-35H2,1-12H3
• InChIKey: SJPWTSMZZJNWAO-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.08
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene?

The IUPAC name of 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene (CID 174128262) is 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene.

What is the SMILES notation for 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene?

The canonical SMILES for 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene is CC(C)(C)c1ccc(N2B3c4c(cc5c(c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4ccc6c(oc7ccccc76)c43)C(C)(C)c3ccccc3-5)-c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene?

The InChIKey is SJPWTSMZZJNWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H65BN2O/c1-63(2,3)41-26-29-43(30-27-41)70-56-39-53-52(65(7,8)34-35-66(53,9)10)38-48(56)50-37-49-44-22-16-18-24-51(44)67(11,12)58(49)61-59(50)68(70)60-55(33-31-46-45-23-17-19-25-57(45)71-62(46)60)69(61)54-32-28-42(64(4,5)6)36-47(54)40-20-14-13-15-21-40/h13-33,36-39H,34-35H2,1-12H3.

What are the key properties of 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene?

23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene has a molecular weight of 925.08 g/mol, XLogP of 17.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-3,3,16,16,19,19-hexamethyl-27-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.026,34.028,33]nonatriaconta-1(39),2(10),4,6,8,11,13,15(20),21,25(37),26(34),28,30,32,35-pentadecaene is sourced from PubChem (CID 174128262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).