23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene

C63H63BN2O2 — CID 174141310

About 23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene

23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene (PubChem CID 174141310) has the molecular formula C63H63BN2O2 and a molecular weight of 891.02 g/mol. Its IUPAC name is 23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene.

Molecular Properties

• Compound Name: 23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene
• PubChem CID: 174141310
• Molecular Formula: C63H63BN2O2
• Molecular Weight: 891.02 g/mol
• Exact Mass: 890.50
• IUPAC Name: 23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),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(cc3c4oc4ccccc43)-c3cc4ccccc4cc32)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C63H63BN2O2/c1-11-12-17-38-22-24-41(25-23-38)66-52-32-40-19-14-13-18-39(40)31-43(52)44-33-45-42-20-15-16-21-53(42)67-58(45)57-55(44)64(66)59-56(46-34-48-50(36-54(46)68-59)63(9,10)29-27-61(48,5)6)65(57)51-35-49-47(30-37(51)2)60(3,4)26-28-62(49,7)8/h13-16,18-25,30-36H,11-12,17,26-29H2,1-10H3
• InChIKey: YIMORHDVRRLQBS-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.02
LogP ≤ 5	16.54
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 23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene?

The IUPAC name of 23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene (CID 174141310) is 23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene.

What is the SMILES notation for 23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene?

The canonical SMILES for 23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),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(cc3c4oc4ccccc43)-c3cc4ccccc4cc32)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene?

The InChIKey is YIMORHDVRRLQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63BN2O2/c1-11-12-17-38-22-24-41(25-23-38)66-52-32-40-19-14-13-18-39(40)31-43(52)44-33-45-42-20-15-16-21-53(42)67-58(45)57-55(44)64(66)59-56(46-34-48-50(36-54(46)68-59)63(9,10)29-27-61(48,5)6)65(57)51-35-49-47(30-37(51)2)60(3,4)26-28-62(49,7)8/h13-16,18-25,30-36H,11-12,17,26-29H2,1-10H3.

What are the key properties of 23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene?

23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene has a molecular weight of 891.02 g/mol, XLogP of 16.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene is sourced from PubChem (CID 174141310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).