23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene

C66H69BN2O — CID 174141442

About 23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene

23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene (PubChem CID 174141442) has the molecular formula C66H69BN2O and a molecular weight of 917.10 g/mol. Its IUPAC name is 23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene.

Molecular Properties

• Compound Name: 23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene
• PubChem CID: 174141442
• Molecular Formula: C66H69BN2O
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.55
• IUPAC Name: 23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene
• SMILES: CCCCc1ccc(N2B3c4oc5cc6c(cc5c4N(c4cc5c(cc4C)C(C)(C)CCC5(C)C)c4c3c(cc3c4C(C)(C)c4ccccc4-3)-c3cc4ccccc4cc32)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C66H69BN2O/c1-13-14-19-40-24-26-43(27-25-40)69-55-34-42-21-16-15-20-41(42)33-45(55)47-35-46-44-22-17-18-23-49(44)66(11,12)57(46)60-58(47)67(69)61-59(48-36-51-53(38-56(48)70-61)65(9,10)31-29-63(51,5)6)68(60)54-37-52-50(32-39(54)2)62(3,4)28-30-64(52,7)8/h15-18,20-27,32-38H,13-14,19,28-31H2,1-12H3
• InChIKey: IVOSMKXLZZUTJG-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.10
LogP ≤ 5	16.95
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-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene?

The IUPAC name of 23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene (CID 174141442) is 23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene.

What is the SMILES notation for 23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene?

The canonical SMILES for 23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene is CCCCc1ccc(N2B3c4oc5cc6c(cc5c4N(c4cc5c(cc4C)C(C)(C)CCC5(C)C)c4c3c(cc3c4C(C)(C)c4ccccc4-3)-c3cc4ccccc4cc32)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene?

The InChIKey is IVOSMKXLZZUTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H69BN2O/c1-13-14-19-40-24-26-43(27-25-40)69-55-34-42-21-16-15-20-41(42)33-45(55)47-35-46-44-22-17-18-23-49(44)66(11,12)57(46)60-58(47)67(69)61-59(48-36-51-53(38-56(48)70-61)65(9,10)31-29-63(51,5)6)68(60)54-37-52-50(32-39(54)2)62(3,4)28-30-64(52,7)8/h15-18,20-27,32-38H,13-14,19,28-31H2,1-12H3.

What are the key properties of 23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene?

23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene has a molecular weight of 917.10 g/mol, XLogP of 16.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene is sourced from PubChem (CID 174141442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).