20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene

C62H44B2N2O2 — CID 153424804

About 20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene

20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene (PubChem CID 153424804) has the molecular formula C62H44B2N2O2 and a molecular weight of 870.67 g/mol. Its IUPAC name is 20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene.

Molecular Properties

• Compound Name: 20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene
• PubChem CID: 153424804
• Molecular Formula: C62H44B2N2O2
• Molecular Weight: 870.67 g/mol
• Exact Mass: 870.36
• IUPAC Name: 20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene
• SMILES: Cc1cc(C)c(B2c3cccc4c3N(c3cccc5c3N4c3ccc4c(oc6cc7ccccc7cc64)c3B5c3c(C)cc(C)cc3C)c3ccc4c(oc5cc6ccccc6cc54)c32)c(C)c1
• InChI: InChI=1S/C62H44B2N2O2/c1-33-25-35(3)55(36(4)26-33)63-47-17-11-19-51-59(47)65(49-23-21-43-45-29-39-13-7-9-15-41(39)31-53(45)67-61(43)57(49)63)52-20-12-18-48-60(52)66(51)50-24-22-44-46-30-40-14-8-10-16-42(40)32-54(46)68-62(44)58(50)64(48)56-37(5)27-34(2)28-38(56)6/h7-32H,1-6H3
• InChIKey: KLVRCKAVIRYWPR-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.67
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene?

The IUPAC name of 20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene (CID 153424804) is 20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene.

What is the SMILES notation for 20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene?

The canonical SMILES for 20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene is Cc1cc(C)c(B2c3cccc4c3N(c3cccc5c3N4c3ccc4c(oc6cc7ccccc7cc64)c3B5c3c(C)cc(C)cc3C)c3ccc4c(oc5cc6ccccc6cc54)c32)c(C)c1.

What is the InChIKey of 20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene?

The InChIKey is KLVRCKAVIRYWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44B2N2O2/c1-33-25-35(3)55(36(4)26-33)63-47-17-11-19-51-59(47)65(49-23-21-43-45-29-39-13-7-9-15-41(39)31-53(45)67-61(43)57(49)63)52-20-12-18-48-60(52)66(51)50-24-22-44-46-30-40-14-8-10-16-42(40)32-54(46)68-62(44)58(50)64(48)56-37(5)27-34(2)28-38(56)6/h7-32H,1-6H3.

What are the key properties of 20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene?

20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene has a molecular weight of 870.67 g/mol, XLogP of 12.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene is sourced from PubChem (CID 153424804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).