8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne

C123H132N6O6 — CID 102407809

IUPAC8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne
SMILESCCCCCCOCc1cc2cc(c1)-c1ccc(nc1)-c1ccc(cn1)-c1cc(cc(COCCCCCC)c1)C#CCC#Cc1cc(COCCCCCC)cc(c1)-c1ccc(nc1)-c1ccc(cn1)-c1cc(cc(COCCCCCC)c1)C#CCC#Cc1cc(COCCCCCC)cc(c1)-c1ccc(nc1)-c1ccc(cn1)-c1cc(cc(COCCCCCC)c1)C#CCC#C2
InChIInChI=1S/C123H132N6O6/c1-7-13-19-34-58-130-88-100-64-94-40-28-25-29-41-95-65-101(89-131-59-35-20-14-8-2)77-113(71-95)108-48-54-120(126-84-108)121-55-49-109(85-127-121)115-74-98(68-104(79-115)92-134-62-38-23-17-11-5)44-32-27-33-45-99-69-105(93-135-63-39-24-18-12-6)81-117(75-99)111-51-57-123(129-87-111)122-56-50-110(86-128-122)116-73-97(67-103(80-116)91-133-61-37-22-16-10-4)43-31-26-30-42-96-66-102(90-132-60-36-21-15-9-3)78-114(72-96)107-47-53-119(125-83-107)118-52-46-106(82-124-118)112(70-94)76-100/h46-57,64-87H,7-27,34-39,58-63,88-93H2,1-6H3
InChIKeyXDNHPBBPSOATKA-UHFFFAOYSA-N
MW1790.44 g/mol
LogP29.33
Rot. Bonds42

About 8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne

8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne (PubChem CID 102407809) has the molecular formula C123H132N6O6 and a molecular weight of 1790.44 g/mol. Its IUPAC name is 8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne.

Molecular Properties

Compound Name8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne
PubChem CID102407809
Molecular FormulaC123H132N6O6
Molecular Weight1790.44 g/mol
Exact Mass1789.02
IUPAC Name8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne
SMILESCCCCCCOCc1cc2cc(c1)-c1ccc(nc1)-c1ccc(cn1)-c1cc(cc(COCCCCCC)c1)C#CCC#Cc1cc(COCCCCCC)cc(c1)-c1ccc(nc1)-c1ccc(cn1)-c1cc(cc(COCCCCCC)c1)C#CCC#Cc1cc(COCCCCCC)cc(c1)-c1ccc(nc1)-c1ccc(cn1)-c1cc(cc(COCCCCCC)c1)C#CCC#C2
InChIInChI=1S/C123H132N6O6/c1-7-13-19-34-58-130-88-100-64-94-40-28-25-29-41-95-65-101(89-131-59-35-20-14-8-2)77-113(71-95)108-48-54-120(126-84-108)121-55-49-109(85-127-121)115-74-98(68-104(79-115)92-134-62-38-23-17-11-5)44-32-27-33-45-99-69-105(93-135-63-39-24-18-12-6)81-117(75-99)111-51-57-123(129-87-111)122-56-50-110(86-128-122)116-73-97(67-103(80-116)91-133-61-37-22-16-10-4)43-31-26-30-42-96-66-102(90-132-60-36-21-15-9-3)78-114(72-96)107-47-53-119(125-83-107)118-52-46-106(82-124-118)112(70-94)76-100/h46-57,64-87H,7-27,34-39,58-63,88-93H2,1-6H3
InChIKeyXDNHPBBPSOATKA-UHFFFAOYSA-N
XLogP29.33
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001790.44
LogP ≤ 529.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne?
The IUPAC name of 8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne (CID 102407809) is 8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne.
What is the SMILES notation for 8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne?
The canonical SMILES for 8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne is CCCCCCOCc1cc2cc(c1)-c1ccc(nc1)-c1ccc(cn1)-c1cc(cc(COCCCCCC)c1)C#CCC#Cc1cc(COCCCCCC)cc(c1)-c1ccc(nc1)-c1ccc(cn1)-c1cc(cc(COCCCCCC)c1)C#CCC#Cc1cc(COCCCCCC)cc(c1)-c1ccc(nc1)-c1ccc(cn1)-c1cc(cc(COCCCCCC)c1)C#CCC#C2.
What is the InChIKey of 8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne?
The InChIKey is XDNHPBBPSOATKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C123H132N6O6/c1-7-13-19-34-58-130-88-100-64-94-40-28-25-29-41-95-65-101(89-131-59-35-20-14-8-2)77-113(71-95)108-48-54-120(126-84-108)121-55-49-109(85-127-121)115-74-98(68-104(79-115)92-134-62-38-23-17-11-5)44-32-27-33-45-99-69-105(93-135-63-39-24-18-12-6)81-117(75-99)111-51-57-123(129-87-111)122-56-50-110(86-128-122)116-73-97(67-103(80-116)91-133-61-37-22-16-10-4)43-31-26-30-42-96-66-102(90-132-60-36-21-15-9-3)78-114(72-96)107-47-53-119(125-83-107)118-52-46-106(82-124-118)112(70-94)76-100/h46-57,64-87H,7-27,34-39,58-63,88-93H2,1-6H3.
What are the key properties of 8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne?
8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne has a molecular weight of 1790.44 g/mol, XLogP of 29.33, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8,18,31,41,54,64-hexakis(hexoxymethyl)-3,23,26,46,49,69-hexazatridecacyclo[65.2.2.22,5.221,24.225,28.244,47.248,51.16,10.116,20.129,33.139,43.152,56.162,66]heptaoctaconta-1(69),2,4,6(85),7,9,16,18,20(84),21,23,25,27,29(79),30,32,39,41,43(78),44,46,48,50,52(73),53,55,62,64,66(72),67,70,74,76,80,82,86-hexatriacontaen-11,14,34,37,57,60-hexayne is sourced from PubChem (CID 102407809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).