10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene

C64H42B2N4O2 — CID 140849240

About 10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene

10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene (PubChem CID 140849240) has the molecular formula C64H42B2N4O2 and a molecular weight of 920.69 g/mol. Its IUPAC name is 10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene.

Molecular Properties

• Compound Name: 10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene
• PubChem CID: 140849240
• Molecular Formula: C64H42B2N4O2
• Molecular Weight: 920.69 g/mol
• Exact Mass: 920.35
• IUPAC Name: 10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene
• SMILES: CC1(C)c2ccccc2N2c3cccc4c3B3c5c(ccc1c52)Oc1cc2c5c6c(cc2c(c13)N4c1ccccc1)Oc1ccc2c3c1B6c1c(cccc1N5c1ccccc1)N3c1ccccc1C2(C)C
• InChI: InChI=1S/C64H42B2N4O2/c1-63(2)39-21-11-13-23-43(39)69-47-27-15-25-45-53(47)65-55-49(31-29-41(63)61(55)69)71-51-33-38-37(59(57(51)65)67(45)35-17-7-5-8-18-35)34-52-58-60(38)68(36-19-9-6-10-20-36)46-26-16-28-48-54(46)66(58)56-50(72-52)32-30-42-62(56)70(48)44-24-14-12-22-40(44)64(42,3)4/h5-34H,1-4H3
• InChIKey: IULBWALKYLEAMG-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 31.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.69
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene?

The IUPAC name of 10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene (CID 140849240) is 10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene.

What is the SMILES notation for 10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene?

The canonical SMILES for 10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene is CC1(C)c2ccccc2N2c3cccc4c3B3c5c(ccc1c52)Oc1cc2c5c6c(cc2c(c13)N4c1ccccc1)Oc1ccc2c3c1B6c1c(cccc1N5c1ccccc1)N3c1ccccc1C2(C)C.

What is the InChIKey of 10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene?

The InChIKey is IULBWALKYLEAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42B2N4O2/c1-63(2)39-21-11-13-23-43(39)69-47-27-15-25-45-53(47)65-55-49(31-29-41(63)61(55)69)71-51-33-38-37(59(57(51)65)67(45)35-17-7-5-8-18-35)34-52-58-60(38)68(36-19-9-6-10-20-36)46-26-16-28-48-54(46)66(58)56-50(72-52)32-30-42-62(56)70(48)44-24-14-12-22-40(44)64(42,3)4/h5-34H,1-4H3.

What are the key properties of 10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene?

10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene has a molecular weight of 920.69 g/mol, XLogP of 12.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene is sourced from PubChem (CID 140849240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).