5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C118H180N8O12 — CID 173263444

IUPAC5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCCCCCCCCCCC1CCC(CCCCCCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCCC)C(c7cccc(OC)c7)C(c7cccc(OC)c7)C(OCCCC)C63)C3C(OCCCC)C(c6cccc(OC)c6)C(c6cccc(OC)c6)C(OCCCC)C53)C3C(OCCCC)C(c5cccc(OC)c5)C(c5cccc(OC)c5)C(OCCCC)C43)C12
InChIInChI=1S/C118H180N8O12/c1-15-23-31-33-35-37-39-41-49-77-63-64-78(50-42-40-38-36-34-32-24-16-2)98-97(77)111-119-112(98)121-114-100-102(108(136-68-28-20-6)94(82-54-46-60-88(74-82)130-12)92(106(100)134-66-26-18-4)80-52-44-58-86(72-80)128-10)116(123-114)125-118-104-103(109(137-69-29-21-7)95(83-55-47-61-89(75-83)131-13)96(110(104)138-70-30-22-8)84-56-48-62-90(76-84)132-14)117(126-118)124-115-101-99(113(120-111)122-115)105(133-65-25-17-3)91(79-51-43-57-85(71-79)127-9)93(107(101)135-67-27-19-5)81-53-45-59-87(73-81)129-11/h43-48,51-62,71-78,91-126H,15-42,49-50,63-70H2,1-14H3
InChIKeyYBCBCYNLAAQOMD-UHFFFAOYSA-N
MW1902.78 g/mol
LogP23.30
Rot. Bonds54

About 5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 173263444) has the molecular formula C118H180N8O12 and a molecular weight of 1902.78 g/mol. Its IUPAC name is 5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID173263444
Molecular FormulaC118H180N8O12
Molecular Weight1902.78 g/mol
Exact Mass1901.37
IUPAC Name5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCCCCCCCCCCC1CCC(CCCCCCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCCC)C(c7cccc(OC)c7)C(c7cccc(OC)c7)C(OCCCC)C63)C3C(OCCCC)C(c6cccc(OC)c6)C(c6cccc(OC)c6)C(OCCCC)C53)C3C(OCCCC)C(c5cccc(OC)c5)C(c5cccc(OC)c5)C(OCCCC)C43)C12
InChIInChI=1S/C118H180N8O12/c1-15-23-31-33-35-37-39-41-49-77-63-64-78(50-42-40-38-36-34-32-24-16-2)98-97(77)111-119-112(98)121-114-100-102(108(136-68-28-20-6)94(82-54-46-60-88(74-82)130-12)92(106(100)134-66-26-18-4)80-52-44-58-86(72-80)128-10)116(123-114)125-118-104-103(109(137-69-29-21-7)95(83-55-47-61-89(75-83)131-13)96(110(104)138-70-30-22-8)84-56-48-62-90(76-84)132-14)117(126-118)124-115-101-99(113(120-111)122-115)105(133-65-25-17-3)91(79-51-43-57-85(71-79)127-9)93(107(101)135-67-27-19-5)81-53-45-59-87(73-81)129-11/h43-48,51-62,71-78,91-126H,15-42,49-50,63-70H2,1-14H3
InChIKeyYBCBCYNLAAQOMD-UHFFFAOYSA-N
XLogP23.30
TPSA207.00 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds54
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001902.78
LogP ≤ 523.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 173263444) is 5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is CCCCCCCCCCC1CCC(CCCCCCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCCC)C(c7cccc(OC)c7)C(c7cccc(OC)c7)C(OCCCC)C63)C3C(OCCCC)C(c6cccc(OC)c6)C(c6cccc(OC)c6)C(OCCCC)C53)C3C(OCCCC)C(c5cccc(OC)c5)C(c5cccc(OC)c5)C(OCCCC)C43)C12.
What is the InChIKey of 5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is YBCBCYNLAAQOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H180N8O12/c1-15-23-31-33-35-37-39-41-49-77-63-64-78(50-42-40-38-36-34-32-24-16-2)98-97(77)111-119-112(98)121-114-100-102(108(136-68-28-20-6)94(82-54-46-60-88(74-82)130-12)92(106(100)134-66-26-18-4)80-52-44-58-86(72-80)128-10)116(123-114)125-118-104-103(109(137-69-29-21-7)95(83-55-47-61-89(75-83)131-13)96(110(104)138-70-30-22-8)84-56-48-62-90(76-84)132-14)117(126-118)124-115-101-99(113(120-111)122-115)105(133-65-25-17-3)91(79-51-43-57-85(71-79)127-9)93(107(101)135-67-27-19-5)81-53-45-59-87(73-81)129-11/h43-48,51-62,71-78,91-126H,15-42,49-50,63-70H2,1-14H3.
What are the key properties of 5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 1902.78 g/mol, XLogP of 23.30, 54 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14,17,23,26-hexabutoxy-32,35-didecyl-6,7,15,16,24,25-hexakis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 173263444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).