15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene

C54H34B2N2O2 — CID 170525881

About 15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene

15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene (PubChem CID 170525881) has the molecular formula C54H34B2N2O2 and a molecular weight of 764.50 g/mol. Its IUPAC name is 15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene.

Molecular Properties

• Compound Name: 15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
• PubChem CID: 170525881
• Molecular Formula: C54H34B2N2O2
• Molecular Weight: 764.50 g/mol
• Exact Mass: 764.28
• IUPAC Name: 15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
• SMILES: COc1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3ccc4c5c(cc6ccc-2c1c6c35)B1c2ccccc2N(c2ccccc2)c2cc(OC)cc-4c21
• InChI: InChI=1S/C54H34B2N2O2/c1-59-35-27-39-37-23-21-31-26-44-52-38(40-28-36(60-2)30-48-54(40)56(44)42-18-10-12-20-46(42)58(48)34-15-7-4-8-16-34)24-22-32-25-43(51(37)49(31)50(32)52)55-41-17-9-11-19-45(41)57(47(29-35)53(39)55)33-13-5-3-6-14-33/h3-30H,1-2H3
• InChIKey: GGWWUQSVJMYOIO-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.50
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene?

The IUPAC name of 15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene (CID 170525881) is 15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene.

What is the SMILES notation for 15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene?

The canonical SMILES for 15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene is COc1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3ccc4c5c(cc6ccc-2c1c6c35)B1c2ccccc2N(c2ccccc2)c2cc(OC)cc-4c21.

What is the InChIKey of 15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene?

The InChIKey is GGWWUQSVJMYOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34B2N2O2/c1-59-35-27-39-37-23-21-31-26-44-52-38(40-28-36(60-2)30-48-54(40)56(44)42-18-10-12-20-46(42)58(48)34-15-7-4-8-16-34)24-22-32-25-43(51(37)49(31)50(32)52)55-41-17-9-11-19-45(41)57(47(29-35)53(39)55)33-13-5-3-6-14-33/h3-30H,1-2H3.

What are the key properties of 15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene?

15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene has a molecular weight of 764.50 g/mol, XLogP of 9.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,34-dimethoxy-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(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene is sourced from PubChem (CID 170525881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).