23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene

C67H65BN2O — CID 174131474

About 23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene

23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene (PubChem CID 174131474) has the molecular formula C67H65BN2O and a molecular weight of 925.08 g/mol. Its IUPAC name is 23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene.

Molecular Properties

• Compound Name: 23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene
• PubChem CID: 174131474
• Molecular Formula: C67H65BN2O
• Molecular Weight: 925.08 g/mol
• Exact Mass: 924.52
• IUPAC Name: 23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc5c(oc6ccccc65)c42)-c2cc4c(cc2N3c2ccc(-c3ccccc3)cc2)C(C)(C)c2cc3c(cc2-4)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C67H65BN2O/c1-63(2,3)42-24-29-44(30-25-42)69-57-31-26-43(64(4,5)6)34-56(57)68-60-50(36-51-46-20-16-17-21-59(46)71-62(51)61(60)69)49-35-47-48-37-54-55(66(9,10)33-32-65(54,7)8)38-52(48)67(11,12)53(47)39-58(49)70(68)45-27-22-41(23-28-45)40-18-14-13-15-19-40/h13-31,34-39H,32-33H2,1-12H3
• InChIKey: NTVUMXROBLINNS-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.08
LogP ≤ 5	17.21
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-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene?

The IUPAC name of 23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene (CID 174131474) is 23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene.

What is the SMILES notation for 23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene?

The canonical SMILES for 23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc5c(oc6ccccc65)c42)-c2cc4c(cc2N3c2ccc(-c3ccccc3)cc2)C(C)(C)c2cc3c(cc2-4)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene?

The InChIKey is NTVUMXROBLINNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H65BN2O/c1-63(2,3)42-24-29-44(30-25-42)69-57-31-26-43(64(4,5)6)34-56(57)68-60-50(36-51-46-20-16-17-21-59(46)71-62(51)61(60)69)49-35-47-48-37-54-55(66(9,10)33-32-65(54,7)8)38-52(48)67(11,12)53(47)39-58(49)70(68)45-27-22-41(23-28-45)40-18-14-13-15-19-40/h13-31,34-39H,32-33H2,1-12H3.

What are the key properties of 23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene?

23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene has a molecular weight of 925.08 g/mol, XLogP of 17.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-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(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene is sourced from PubChem (CID 174131474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).