20,39-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile

C42H18B2N2O2 — CID 170525871

About 20,39-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile

20,39-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile (PubChem CID 170525871) has the molecular formula C42H18B2N2O2 and a molecular weight of 606.25 g/mol. Its IUPAC name is 20,39-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile.

Molecular Properties

• Compound Name: 20,39-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile
• PubChem CID: 170525871
• Molecular Formula: C42H18B2N2O2
• Molecular Weight: 606.25 g/mol
• Exact Mass: 606.17
• IUPAC Name: 20,39-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile
• SMILES: [2H]c1cc2c3c(cc4c([2H])cc5c6c(cc1c3c46)B1c3ccccc3Oc3cc(C#N)cc-5c31)B1c3ccccc3Oc3cc(C#N)cc-2c31
• InChI: InChI=1S/C42H18B2N2O2/c45-19-21-13-27-25-11-10-24-18-32-40-26(28-14-22(20-46)16-36-42(28)44(32)30-6-2-4-8-34(30)48-36)12-9-23-17-31(39(25)37(24)38(23)40)43-29-5-1-3-7-33(29)47-35(15-21)41(27)43/h1-18H/i9D,10D
• InChIKey: MZCOCWXFVAJJRM-QDRJLNDYSA-N
• XLogP: 5.53
• TPSA: 66.04 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.25
LogP ≤ 5	5.53
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-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile?

The IUPAC name of 20,39-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile (CID 170525871) is 20,39-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile.

What is the SMILES notation for 20,39-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile?

The canonical SMILES for 20,39-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile is [2H]c1cc2c3c(cc4c([2H])cc5c6c(cc1c3c46)B1c3ccccc3Oc3cc(C#N)cc-5c31)B1c3ccccc3Oc3cc(C#N)cc-2c31.

What is the InChIKey of 20,39-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile?

The InChIKey is MZCOCWXFVAJJRM-QDRJLNDYSA-N. The full InChI is InChI=1S/C42H18B2N2O2/c45-19-21-13-27-25-11-10-24-18-32-40-26(28-14-22(20-46)16-36-42(28)44(32)30-6-2-4-8-34(30)48-36)12-9-23-17-31(39(25)37(24)38(23)40)43-29-5-1-3-7-33(29)47-35(15-21)41(27)43/h1-18H/i9D,10D.

What are the key properties of 20,39-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile?

20,39-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile has a molecular weight of 606.25 g/mol, XLogP of 5.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20,39-dideuterio-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile is sourced from PubChem (CID 170525871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).