19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene

C64H36B2 — CID 170525807

About 19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene

19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene (PubChem CID 170525807) has the molecular formula C64H36B2 and a molecular weight of 828.63 g/mol. Its IUPAC name is 19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene.

Molecular Properties

• Compound Name: 19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene
• PubChem CID: 170525807
• Molecular Formula: C64H36B2
• Molecular Weight: 828.63 g/mol
• Exact Mass: 828.31
• IUPAC Name: 19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene
• SMILES: [2H]c1cc2c3c(cc4c([2H])cc5c6c(cc1c3c46)B1c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)cc-5c31)B1c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)cc-2c31
• InChI: InChI=1S/C64H36B2/c1-5-13-37(14-6-1)41-23-27-55-49(29-41)53-33-45(39-17-9-3-10-18-39)31-51-47-25-21-44-36-58-62-48(26-22-43-35-57(65(55)63(51)53)61(47)59(44)60(43)62)52-32-46(40-19-11-4-12-20-40)34-54-50-30-42(38-15-7-2-8-16-38)24-28-56(50)66(58)64(52)54/h1-36H/i21D,22D
• InChIKey: SGWUIHRYBJNQQE-PFEKTETHSA-N
• XLogP: 12.21
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.63
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene?

The IUPAC name of 19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene (CID 170525807) is 19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene.

What is the SMILES notation for 19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene?

The canonical SMILES for 19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene is [2H]c1cc2c3c(cc4c([2H])cc5c6c(cc1c3c46)B1c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)cc-5c31)B1c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)cc-2c31.

What is the InChIKey of 19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene?

The InChIKey is SGWUIHRYBJNQQE-PFEKTETHSA-N. The full InChI is InChI=1S/C64H36B2/c1-5-13-37(14-6-1)41-23-27-55-49(29-41)53-33-45(39-17-9-3-10-18-39)31-51-47-25-21-44-36-58-62-48(26-22-43-35-57(65(55)63(51)53)61(47)59(44)60(43)62)52-32-46(40-19-11-4-12-20-40)34-54-50-30-42(38-15-7-2-8-16-38)24-28-56(50)66(58)64(52)54/h1-36H/i21D,22D.

What are the key properties of 19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene?

19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene has a molecular weight of 828.63 g/mol, XLogP of 12.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 19,37-dideuterio-9,14,27,32-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene is sourced from PubChem (CID 170525807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).