23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene

C68H75BN2 — CID 174132084

About 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene

23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene (PubChem CID 174132084) has the molecular formula C68H75BN2 and a molecular weight of 931.17 g/mol. Its IUPAC name is 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene.

Molecular Properties

• Compound Name: 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene
• PubChem CID: 174132084
• Molecular Formula: C68H75BN2
• Molecular Weight: 931.17 g/mol
• Exact Mass: 930.60
• IUPAC Name: 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4C(C)(C)c4ccccc4-3)-c3cc4c(cc32)C(C)(C)c2cc3c(cc2-4)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C68H75BN2/c1-62(2,3)40-22-27-43(28-23-40)70-57-31-26-42(64(7,8)9)34-56(57)69-60-50(36-49-45-20-18-19-21-51(45)68(16,17)59(49)61(60)70)48-35-46-47-37-54-55(66(12,13)33-32-65(54,10)11)38-52(47)67(14,15)53(46)39-58(48)71(69)44-29-24-41(25-30-44)63(4,5)6/h18-31,34-39H,32-33H2,1-17H3
• InChIKey: YHMGDZRBDHIXCD-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.17
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene?

The IUPAC name of 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene (CID 174132084) is 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene.

What is the SMILES notation for 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene?

The canonical SMILES for 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4C(C)(C)c4ccccc4-3)-c3cc4c(cc32)C(C)(C)c2cc3c(cc2-4)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene?

The InChIKey is YHMGDZRBDHIXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H75BN2/c1-62(2,3)40-22-27-43(28-23-40)70-57-31-26-42(64(7,8)9)34-56(57)69-60-50(36-49-45-20-18-19-21-51(45)68(16,17)59(49)61(60)70)48-35-46-47-37-54-55(66(12,13)33-32-65(54,10)11)38-52(47)67(14,15)53(46)39-58(48)71(69)44-29-24-41(25-30-44)63(4,5)6/h18-31,34-39H,32-33H2,1-17H3.

What are the key properties of 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene?

23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene has a molecular weight of 931.17 g/mol, XLogP of 17.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-19,27-bis(4-tert-butylphenyl)-8,8,11,11,15,15,30,30-octamethyl-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29(37),31,33,35-pentadecaene is sourced from PubChem (CID 174132084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).