trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane

C56H40B2N2Si — CID 174153355

About trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane

trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane (PubChem CID 174153355) has the molecular formula C56H40B2N2Si and a molecular weight of 790.66 g/mol. Its IUPAC name is trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane.

Molecular Properties

• Compound Name: trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane
• PubChem CID: 174153355
• Molecular Formula: C56H40B2N2Si
• Molecular Weight: 790.66 g/mol
• Exact Mass: 790.31
• IUPAC Name: trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane
• SMILES: Cc1cc2c3c(cc4c([Si](C)(C)C)cc5c6c(cc1c3c46)B1c3ccccc3N(c3ccccc3)c3cccc-5c31)B1c3ccccc3N(c3ccccc3)c3cccc-2c31
• InChI: InChI=1S/C56H40B2N2Si/c1-33-29-39-36-21-15-27-48-55(36)58(43-24-12-14-26-47(43)59(48)34-17-7-5-8-18-34)45-31-41-50(61(2,3)4)32-40-37-22-16-28-49-56(37)57(44-30-38(33)53(51(39)45)54(41)52(40)44)42-23-11-13-25-46(42)60(49)35-19-9-6-10-20-35/h5-32H,1-4H3
• InChIKey: LXYIOIJBARTKCS-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.66
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane?

The IUPAC name of trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane (CID 174153355) is trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane.

What is the SMILES notation for trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane?

The canonical SMILES for trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane is Cc1cc2c3c(cc4c([Si](C)(C)C)cc5c6c(cc1c3c46)B1c3ccccc3N(c3ccccc3)c3cccc-5c31)B1c3ccccc3N(c3ccccc3)c3cccc-2c31.

What is the InChIKey of trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane?

The InChIKey is LXYIOIJBARTKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40B2N2Si/c1-33-29-39-36-21-15-27-48-55(36)58(43-24-12-14-26-47(43)59(48)34-17-7-5-8-18-34)45-31-41-50(61(2,3)4)32-40-37-22-16-28-49-56(37)57(44-30-38(33)53(51(39)45)54(41)52(40)44)42-23-11-13-25-46(42)60(49)35-19-9-6-10-20-35/h5-32H,1-4H3.

What are the key properties of trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane?

trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane has a molecular weight of 790.66 g/mol, XLogP of 10.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane is sourced from PubChem (CID 174153355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).