19,37-dideuterio-9,14,27,32-tetra(propan-2-yl)-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

C52H44B2 — CID 170525854

About 19,37-dideuterio-9,14,27,32-tetra(propan-2-yl)-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-tetra(propan-2-yl)-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 170525854) has the molecular formula C52H44B2 and a molecular weight of 692.56 g/mol. Its IUPAC name is 19,37-dideuterio-9,14,27,32-tetra(propan-2-yl)-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-tetra(propan-2-yl)-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: 170525854
• Molecular Formula: C52H44B2
• Molecular Weight: 692.56 g/mol
• Exact Mass: 692.38
• IUPAC Name: 19,37-dideuterio-9,14,27,32-tetra(propan-2-yl)-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(C(C)C)cc3-c3cc(C(C)C)cc-5c31)B1c3ccc(C(C)C)cc3-c3cc(C(C)C)cc-2c31
• InChI: InChI=1S/C52H44B2/c1-25(2)29-11-15-43-37(17-29)41-21-33(27(5)6)19-39-35-13-9-32-24-46-50-36(14-10-31-23-45(53(43)51(39)41)49(35)47(32)48(31)50)40-20-34(28(7)8)22-42-38-18-30(26(3)4)12-16-44(38)54(46)52(40)42/h9-28H,1-8H3/i9D,10D
• InChIKey: KAWIHADCRVBYNM-QDRJLNDYSA-N
• XLogP: 10.03
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.56
LogP ≤ 5	10.03
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-tetra(propan-2-yl)-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-tetra(propan-2-yl)-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 170525854) is 19,37-dideuterio-9,14,27,32-tetra(propan-2-yl)-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-tetra(propan-2-yl)-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-tetra(propan-2-yl)-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(C(C)C)cc3-c3cc(C(C)C)cc-5c31)B1c3ccc(C(C)C)cc3-c3cc(C(C)C)cc-2c31.

What is the InChIKey of 19,37-dideuterio-9,14,27,32-tetra(propan-2-yl)-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 KAWIHADCRVBYNM-QDRJLNDYSA-N. The full InChI is InChI=1S/C52H44B2/c1-25(2)29-11-15-43-37(17-29)41-21-33(27(5)6)19-39-35-13-9-32-24-46-50-36(14-10-31-23-45(53(43)51(39)41)49(35)47(32)48(31)50)40-20-34(28(7)8)22-42-38-18-30(26(3)4)12-16-44(38)54(46)52(40)42/h9-28H,1-8H3/i9D,10D.

What are the key properties of 19,37-dideuterio-9,14,27,32-tetra(propan-2-yl)-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-tetra(propan-2-yl)-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 692.56 g/mol, XLogP of 10.03, 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-tetra(propan-2-yl)-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 170525854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).