9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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

C46H26B2F6O2 — CID 174153493

About 9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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

9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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 174153493) has the molecular formula C46H26B2F6O2 and a molecular weight of 746.32 g/mol. Its IUPAC name is 9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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: 9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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: 174153493
• Molecular Formula: C46H26B2F6O2
• Molecular Weight: 746.32 g/mol
• Exact Mass: 746.20
• IUPAC Name: 9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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: Cc1ccc2c(c1)Oc1cc(C)cc3c1B2c1cc2c(C)cc4c5c(cc6c(C)cc-3c1c6c25)B1c2ccc(C(F)(F)F)cc2Oc2cc(C(F)(F)F)cc-4c21
• InChI: InChI=1S/C46H26B2F6O2/c1-19-5-7-31-35(10-19)55-37-11-20(2)9-29-27-12-21(3)25-18-34-40-28(13-22(4)26-17-33(47(31)43(29)37)39(27)41(25)42(26)40)30-14-24(46(52,53)54)16-38-44(30)48(34)32-8-6-23(45(49,50)51)15-36(32)56-38/h5-18H,1-4H3
• InChIKey: XUNZVQBLBDTMEA-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.32
LogP ≤ 5	9.06
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 9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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 9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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 174153493) is 9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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 9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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 9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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 Cc1ccc2c(c1)Oc1cc(C)cc3c1B2c1cc2c(C)cc4c5c(cc6c(C)cc-3c1c6c25)B1c2ccc(C(F)(F)F)cc2Oc2cc(C(F)(F)F)cc-4c21.

What is the InChIKey of 9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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 XUNZVQBLBDTMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26B2F6O2/c1-19-5-7-31-35(10-19)55-37-11-20(2)9-29-27-12-21(3)25-18-34-40-28(13-22(4)26-17-33(47(31)43(29)37)39(27)41(25)42(26)40)30-14-24(46(52,53)54)16-38-44(30)48(34)32-8-6-23(45(49,50)51)15-36(32)56-38/h5-18H,1-4H3.

What are the key properties of 9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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?

9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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 746.32 g/mol, XLogP of 9.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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 174153493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).