13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene

C56H57BN2O — CID 174129518

About 13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene

13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene (PubChem CID 174129518) has the molecular formula C56H57BN2O and a molecular weight of 784.90 g/mol. Its IUPAC name is 13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene.

Molecular Properties

• Compound Name: 13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene
• PubChem CID: 174129518
• Molecular Formula: C56H57BN2O
• Molecular Weight: 784.90 g/mol
• Exact Mass: 784.46
• IUPAC Name: 13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc7c8ccccc8oc7c6c6ccc(c3c64)-c3cc4c(cc32)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C56H57BN2O/c1-52(2,3)32-16-18-33(19-17-32)59-45-30-41-39(53(4,5)24-26-55(41,8)9)28-38(45)35-20-21-37-48-44(23-22-36-34-14-12-13-15-47(34)60-51(36)48)58-46-31-42-40(54(6,7)25-27-56(42,10)11)29-43(46)57(59)49(35)50(37)58/h12-23,28-31H,24-27H2,1-11H3
• InChIKey: QHFUSWMMQYXVJL-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.90
LogP ≤ 5	13.92
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 13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene?

The IUPAC name of 13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene (CID 174129518) is 13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene.

What is the SMILES notation for 13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene?

The canonical SMILES for 13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc7c8ccccc8oc7c6c6ccc(c3c64)-c3cc4c(cc32)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene?

The InChIKey is QHFUSWMMQYXVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57BN2O/c1-52(2,3)32-16-18-33(19-17-32)59-45-30-41-39(53(4,5)24-26-55(41,8)9)28-38(45)35-20-21-37-48-44(23-22-36-34-14-12-13-15-47(34)60-51(36)48)58-46-31-42-40(54(6,7)25-27-56(42,10)11)29-43(46)57(59)49(35)50(37)58/h12-23,28-31H,24-27H2,1-11H3.

What are the key properties of 13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene?

13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene has a molecular weight of 784.90 g/mol, XLogP of 13.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-tert-butylphenyl)-5,5,8,8,17,17,20,20-octamethyl-30-oxa-1,13-diaza-12-boraundecacyclo[22.16.2.02,11.04,9.012,42.014,23.016,21.027,41.028,40.029,37.031,36]dotetraconta-2,4(9),10,14,16(21),22,24(42),25,27(41),28(40),29(37),31,33,35,38-pentadecaene is sourced from PubChem (CID 174129518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).