triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane

C70H101AlN8O9Si — CID 71310108

IUPACtriethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane
SMILESCCCCOc1ccc(OCCCC)c2c3[nH]c(c12)Nc1c2c(OCCCC)ccc(OCCCC)c2c2n1[Al](O[Si](CC)(CC)CC)n1c(c4c(OCCCC)ccc(OCCCC)c4c1Nc1[nH]c(c4c(OCCCC)ccc(OCCCC)c14)N2)N3
InChIInChI=1S/C64H86N8O8.C6H15OSi.Al/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57;1-4-8(7,5-2)6-3;/h25-32,65,68-72H,9-24,33-40H2,1-8H3;4-6H2,1-3H3;/q-2;-1;+3
InChIKeyASQADDPUTARNCA-UHFFFAOYSA-N
MW1253.69 g/mol
LogP19.99
Rot. Bonds37

About triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane

triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane (PubChem CID 71310108) has the molecular formula C70H101AlN8O9Si and a molecular weight of 1253.69 g/mol. Its IUPAC name is triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane.

Molecular Properties

Compound Nametriethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane
PubChem CID71310108
Molecular FormulaC70H101AlN8O9Si
Molecular Weight1253.69 g/mol
Exact Mass1252.73
IUPAC Nametriethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane
SMILESCCCCOc1ccc(OCCCC)c2c3[nH]c(c12)Nc1c2c(OCCCC)ccc(OCCCC)c2c2n1[Al](O[Si](CC)(CC)CC)n1c(c4c(OCCCC)ccc(OCCCC)c4c1Nc1[nH]c(c4c(OCCCC)ccc(OCCCC)c14)N2)N3
InChIInChI=1S/C64H86N8O8.C6H15OSi.Al/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57;1-4-8(7,5-2)6-3;/h25-32,65,68-72H,9-24,33-40H2,1-8H3;4-6H2,1-3H3;/q-2;-1;+3
InChIKeyASQADDPUTARNCA-UHFFFAOYSA-N
XLogP19.99
TPSA172.63 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001253.69
LogP ≤ 519.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane?
The IUPAC name of triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane (CID 71310108) is triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane.
What is the SMILES notation for triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane?
The canonical SMILES for triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane is CCCCOc1ccc(OCCCC)c2c3[nH]c(c12)Nc1c2c(OCCCC)ccc(OCCCC)c2c2n1[Al](O[Si](CC)(CC)CC)n1c(c4c(OCCCC)ccc(OCCCC)c4c1Nc1[nH]c(c4c(OCCCC)ccc(OCCCC)c14)N2)N3.
What is the InChIKey of triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane?
The InChIKey is ASQADDPUTARNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H86N8O8.C6H15OSi.Al/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57;1-4-8(7,5-2)6-3;/h25-32,65,68-72H,9-24,33-40H2,1-8H3;4-6H2,1-3H3;/q-2;-1;+3.
What are the key properties of triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane?
triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane has a molecular weight of 1253.69 g/mol, XLogP of 19.99, 37 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane is sourced from PubChem (CID 71310108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).