11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene

C58H53BN2O2 — CID 174130632

About 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene

11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene (PubChem CID 174130632) has the molecular formula C58H53BN2O2 and a molecular weight of 820.89 g/mol. Its IUPAC name is 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene.

Molecular Properties

• Compound Name: 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene
• PubChem CID: 174130632
• Molecular Formula: C58H53BN2O2
• Molecular Weight: 820.89 g/mol
• Exact Mass: 820.42
• IUPAC Name: 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4oc5ccccc5c4cc3B3c4c(cc5oc6ccccc6c5c42)-c2cc(C(C)(C)C)cc4c2N3C2(C)CCCCC42C)c(-c2ccccc2)c1
• InChI: InChI=1S/C58H53BN2O2/c1-55(2,3)35-24-25-45(39(28-35)34-18-10-9-11-19-34)60-46-33-49-40(37-20-12-14-22-47(37)62-49)31-44(46)59-52-41(32-50-51(54(52)60)38-21-13-15-23-48(38)63-50)42-29-36(56(4,5)6)30-43-53(42)61(59)58(8)27-17-16-26-57(43,58)7/h9-15,18-25,28-33H,16-17,26-27H2,1-8H3
• InChIKey: VTBUFZRMNXIOHF-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.89
LogP ≤ 5	14.73
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 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene?

The IUPAC name of 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene (CID 174130632) is 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene.

What is the SMILES notation for 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene?

The canonical SMILES for 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene is CC(C)(C)c1ccc(N2c3cc4oc5ccccc5c4cc3B3c4c(cc5oc6ccccc6c5c42)-c2cc(C(C)(C)C)cc4c2N3C2(C)CCCCC42C)c(-c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene?

The InChIKey is VTBUFZRMNXIOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53BN2O2/c1-55(2,3)35-24-25-45(39(28-35)34-18-10-9-11-19-34)60-46-33-49-40(37-20-12-14-22-47(37)62-49)31-44(46)59-52-41(32-50-51(54(52)60)38-21-13-15-23-48(38)63-50)42-29-36(56(4,5)6)30-43-53(42)61(59)58(8)27-17-16-26-57(43,58)7/h9-15,18-25,28-33H,16-17,26-27H2,1-8H3.

What are the key properties of 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene?

11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene has a molecular weight of 820.89 g/mol, XLogP of 14.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-17,30-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.018,23.027,39.029,37.031,36.013,41]hentetraconta-9,11,13(41),14,16(24),18,20,22,25(40),27,29(37),31,33,35,38-pentadecaene is sourced from PubChem (CID 174130632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).