27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene

C58H53BN2O2Si — CID 174129589

About 27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene

27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene (PubChem CID 174129589) has the molecular formula C58H53BN2O2Si and a molecular weight of 848.97 g/mol. Its IUPAC name is 27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene.

Molecular Properties

• Compound Name: 27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene
• PubChem CID: 174129589
• Molecular Formula: C58H53BN2O2Si
• Molecular Weight: 848.97 g/mol
• Exact Mass: 848.40
• IUPAC Name: 27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3oc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N2c3ccccc3[Si](C)(C)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C58H53BN2O2Si/c1-56(2,3)35-26-27-43(38(30-35)34-18-11-10-12-19-34)60-45-32-39-36-20-13-15-23-46(36)62-54(39)50-37-21-17-25-49-52(37)61(44-22-14-16-24-48(44)64(49,8)9)59(51(45)50)55-53(60)40-31-41-42(33-47(40)63-55)58(6,7)29-28-57(41,4)5/h10-27,30-33H,28-29H2,1-9H3
• InChIKey: QDGFVIRQZXMWBZ-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.97
LogP ≤ 5	13.49
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 27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene?

The IUPAC name of 27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene (CID 174129589) is 27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene.

What is the SMILES notation for 27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene?

The canonical SMILES for 27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene is CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3oc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N2c3ccccc3[Si](C)(C)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene?

The InChIKey is QDGFVIRQZXMWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53BN2O2Si/c1-56(2,3)35-26-27-43(38(30-35)34-18-11-10-12-19-34)60-45-32-39-36-20-13-15-23-46(36)62-54(39)50-37-21-17-25-49-52(37)61(44-22-14-16-24-48(44)64(49,8)9)59(51(45)50)55-53(60)40-31-41-42(33-47(40)63-55)58(6,7)29-28-57(41,4)5/h10-27,30-33H,28-29H2,1-9H3.

What are the key properties of 27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene?

27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene has a molecular weight of 848.97 g/mol, XLogP of 13.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene is sourced from PubChem (CID 174129589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).