[15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane — IUPAC name, SMILES, InChIKey & properties

Name: [15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane

[15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 59223321) has the molecular formula C86H166N6O31Si5 and a molecular weight of 1920.71 g/mol. Its IUPAC name is [15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name	[15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID	59223321
Molecular Formula	C86H166N6O31Si5
Molecular Weight	1920.71 g/mol
Exact Mass	1919.04
IUPAC Name	[15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane
SMILES	COC1C2OC(CN=[N+]=[N-])C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(OC5OC(CN=[N+]=[N-])C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(OC7OC(CO[Si](C)(C)C(C)(C)C)C(OC8OC(CO[Si](C)(C)C(C)(C)C)C(O2)C(OC)C8OC)C(OC)C7C)C(OC)C6OC)C(OC)C5OC)C(OC)C4OC)C(OC)C3C)C1OC
InChI	InChI=1S/C86H166N6O31Si5/c1-47-56(93-18)60-51(42-105-124(30,31)82(3,4)5)112-75(47)117-58-49(40-89-91-87)110-77(70(100-25)65(58)95-20)122-63-54(45-108-127(36,37)85(12,13)14)115-81(73(103-28)68(63)98-23)121-61-52(43-106-125(32,33)83(6,7)8)113-76(48(2)57(61)94-19)118-62-53(44-107-126(34,35)84(9,10)11)114-79(72(102-27)67(62)97-22)119-59-50(41-90-92-88)111-78(71(101-26)66(59)96-21)123-64-55(46-109-128(38,39)86(15,16)17)116-80(120-60)74(104-29)69(64)99-24/h47-81H,40-46H2,1-39H3
InChIKey	NRDIJPJJINALSB-UHFFFAOYSA-N
XLogP	12.95
TPSA	383.65 Å²
H-Bond Donors
H-Bond Acceptors	33
Rotatable Bonds	31
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.71
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane (CID 59223321) is [15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane is COC1C2OC(CN=[N+]=[N-])C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(OC5OC(CN=[N+]=[N-])C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(OC7OC(CO[Si](C)(C)C(C)(C)C)C(OC8OC(CO[Si](C)(C)C(C)(C)C)C(O2)C(OC)C8OC)C(OC)C7C)C(OC)C6OC)C(OC)C5OC)C(OC)C4OC)C(OC)C3C)C1OC.

What is the InChIKey of [15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is NRDIJPJJINALSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H166N6O31Si5/c1-47-56(93-18)60-51(42-105-124(30,31)82(3,4)5)112-75(47)117-58-49(40-89-91-87)110-77(70(100-25)65(58)95-20)122-63-54(45-108-127(36,37)85(12,13)14)115-81(73(103-28)68(63)98-23)121-61-52(43-106-125(32,33)83(6,7)8)113-76(48(2)57(61)94-19)118-62-53(44-107-126(34,35)84(9,10)11)114-79(72(102-27)67(62)97-22)119-59-50(41-90-92-88)111-78(71(101-26)66(59)96-21)123-64-55(46-109-128(38,39)86(15,16)17)116-80(120-60)74(104-29)69(64)99-24/h47-81H,40-46H2,1-39H3.

What are the key properties of [15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane?

Where does this data come from?

All data for [15,30-bis(azidomethyl)-5,20,25,35-tetrakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,44,45,46,47,48-dodecamethoxy-43,49-dimethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 59223321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).