23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene

C68H67BN2O2 — CID 174131598

About 23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene

23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene (PubChem CID 174131598) has the molecular formula C68H67BN2O2 and a molecular weight of 955.11 g/mol. Its IUPAC name is 23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene.

Molecular Properties

• Compound Name: 23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene
• PubChem CID: 174131598
• Molecular Formula: C68H67BN2O2
• Molecular Weight: 955.11 g/mol
• Exact Mass: 954.53
• IUPAC Name: 23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-c3cc4c(cc32)oc2cc3c(cc24)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C68H67BN2O2/c1-64(2,3)41-23-27-44(28-24-41)71-56-39-60-47(48-36-51-52(38-59(48)72-60)68(12,13)32-31-67(51,10)11)35-50(56)61-62-57(37-49-45-21-17-18-22-58(45)73-63(49)61)70(55-30-26-43(66(7,8)9)34-53(55)69(62)71)54-29-25-42(65(4,5)6)33-46(54)40-19-15-14-16-20-40/h14-30,33-39H,31-32H2,1-13H3
• InChIKey: HVQWQIIFHGBRNG-UHFFFAOYSA-N
• XLogP: 18.10
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.11
LogP ≤ 5	18.10
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-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene?

The IUPAC name of 23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene (CID 174131598) is 23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene.

What is the SMILES notation for 23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene?

The canonical SMILES for 23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-c3cc4c(cc32)oc2cc3c(cc24)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene?

The InChIKey is HVQWQIIFHGBRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H67BN2O2/c1-64(2,3)41-23-27-44(28-24-41)71-56-39-60-47(48-36-51-52(38-59(48)72-60)68(12,13)32-31-67(51,10)11)35-50(56)61-62-57(37-49-45-21-17-18-22-58(45)73-63(49)61)70(55-30-26-43(66(7,8)9)34-53(55)69(62)71)54-29-25-42(65(4,5)6)33-46(54)40-19-15-14-16-20-40/h14-30,33-39H,31-32H2,1-13H3.

What are the key properties of 23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene?

23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene has a molecular weight of 955.11 g/mol, XLogP of 18.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene is sourced from PubChem (CID 174131598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).