23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene

C63H63BN2O2 — CID 174129761

About 23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene

23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene (PubChem CID 174129761) has the molecular formula C63H63BN2O2 and a molecular weight of 891.02 g/mol. Its IUPAC name is 23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene.

Molecular Properties

• Compound Name: 23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene
• PubChem CID: 174129761
• Molecular Formula: C63H63BN2O2
• Molecular Weight: 891.02 g/mol
• Exact Mass: 890.50
• IUPAC Name: 23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene
• SMILES: Cc1cc2c(cc1N1c3oc4cc5c(cc4c3B3c4c(cc6c(oc7ccccc76)c41)-c1ccc4ccccc4c1N3c1ccc(C(C)(C)C)cc1)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C63H63BN2O2/c1-36-31-46-48(62(9,10)29-27-60(46,5)6)34-50(36)65-56-53-43(32-44-41-19-15-16-20-51(41)67-57(44)56)42-26-21-37-17-13-14-18-40(37)55(42)66(39-24-22-38(23-25-39)59(2,3)4)64(53)54-45-33-47-49(35-52(45)68-58(54)65)63(11,12)30-28-61(47,7)8/h13-26,31-35H,27-30H2,1-12H3
• InChIKey: ZYRFFBVMSIJLRY-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.02
LogP ≤ 5	16.50
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-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene?

The IUPAC name of 23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene (CID 174129761) is 23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene.

What is the SMILES notation for 23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene?

The canonical SMILES for 23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene is Cc1cc2c(cc1N1c3oc4cc5c(cc4c3B3c4c(cc6c(oc7ccccc76)c41)-c1ccc4ccccc4c1N3c1ccc(C(C)(C)C)cc1)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene?

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

What are the key properties of 23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene?

23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene has a molecular weight of 891.02 g/mol, XLogP of 16.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-tert-butylphenyl)-29,29,32,32-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,36-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),26,28(33),34-pentadecaene is sourced from PubChem (CID 174129761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).