20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene

C46H32B2O2 — CID 170525835

About 20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene

20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene (PubChem CID 170525835) has the molecular formula C46H32B2O2 and a molecular weight of 638.38 g/mol. Its IUPAC name is 20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene.

Molecular Properties

• Compound Name: 20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
• PubChem CID: 170525835
• Molecular Formula: C46H32B2O2
• Molecular Weight: 638.38 g/mol
• Exact Mass: 638.26
• IUPAC Name: 20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
• SMILES: CC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c3c46)B1c3ccccc3Oc3cccc-5c31)B1c3ccccc3Oc3cccc-2c31
• InChI: InChI=1S/C46H32B2O2/c1-23(2)27-19-29-25-11-9-17-39-45(25)48(34-14-6-8-16-38(34)49-39)36-22-32-28(24(3)4)20-30-26-12-10-18-40-46(26)47(33-13-5-7-15-37(33)50-40)35-21-31(27)43(41(29)36)44(32)42(30)35/h5-24H,1-4H3
• InChIKey: ITQAMNPRJPIWGB-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.38
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene?

The IUPAC name of 20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene (CID 170525835) is 20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene.

What is the SMILES notation for 20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene?

The canonical SMILES for 20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene is CC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c3c46)B1c3ccccc3Oc3cccc-5c31)B1c3ccccc3Oc3cccc-2c31.

What is the InChIKey of 20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene?

The InChIKey is ITQAMNPRJPIWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32B2O2/c1-23(2)27-19-29-25-11-9-17-39-45(25)48(34-14-6-8-16-38(34)49-39)36-22-32-28(24(3)4)20-30-26-12-10-18-40-46(26)47(33-13-5-7-15-37(33)50-40)35-21-31(27)43(41(29)36)44(32)42(30)35/h5-24H,1-4H3.

What are the key properties of 20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene?

20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene has a molecular weight of 638.38 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene is sourced from PubChem (CID 170525835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).