20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene

C60H44B2O4 — CID 174153533

About 20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene

20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene (PubChem CID 174153533) has the molecular formula C60H44B2O4 and a molecular weight of 850.63 g/mol. Its IUPAC name is 20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene.

Molecular Properties

• Compound Name: 20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
• PubChem CID: 174153533
• Molecular Formula: C60H44B2O4
• Molecular Weight: 850.63 g/mol
• Exact Mass: 850.34
• IUPAC Name: 20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
• SMILES: COc1ccc2c(c1)Oc1cc(OC)cc3c1B2c1cc2c(-c4c(C)cccc4C)cc4c5c(cc6c(-c7c(C)cccc7C)cc-3c1c6c25)B1c2ccc(C)cc2Oc2cc(C)cc-4c21
• InChI: InChI=1S/C60H44B2O4/c1-29-15-17-45-49(20-29)65-51-21-30(2)19-43-39-25-37(53-31(3)11-9-12-32(53)4)41-28-48-56-40(44-22-36(64-8)24-52-60(44)62(48)46-18-16-35(63-7)23-50(46)66-52)26-38(54-33(5)13-10-14-34(54)6)42-27-47(61(45)59(43)51)55(39)57(41)58(42)56/h9-28H,1-8H3
• InChIKey: YSEIASCDTUYFKM-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.63
LogP ≤ 5	10.99
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 20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?

The IUPAC name of 20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene (CID 174153533) is 20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene.

What is the SMILES notation for 20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?

The canonical SMILES for 20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene is COc1ccc2c(c1)Oc1cc(OC)cc3c1B2c1cc2c(-c4c(C)cccc4C)cc4c5c(cc6c(-c7c(C)cccc7C)cc-3c1c6c25)B1c2ccc(C)cc2Oc2cc(C)cc-4c21.

What is the InChIKey of 20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?

The InChIKey is YSEIASCDTUYFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44B2O4/c1-29-15-17-45-49(20-29)65-51-21-30(2)19-43-39-25-37(53-31(3)11-9-12-32(53)4)41-28-48-56-40(44-22-36(64-8)24-52-60(44)62(48)46-18-16-35(63-7)23-50(46)66-52)26-38(54-33(5)13-10-14-34(54)6)42-27-47(61(45)59(43)51)55(39)57(41)58(42)56/h9-28H,1-8H3.

What are the key properties of 20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?

20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene has a molecular weight of 850.63 g/mol, XLogP of 10.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-12,31-dioxa-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene is sourced from PubChem (CID 174153533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).