5,8,14,17,23,26-hexabutoxy-32,35-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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

C98H146N14O6 — CID 173259864

IUPAC5,8,14,17,23,26-hexabutoxy-32,35-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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
SMILESCCCCCCC1CCC(CCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCCC)C(c7ccncc7)C(c7ccncc7)C(OCCCC)C63)C3C(OCCCC)C(c6ccncc6)C(c6ccncc6)C(OCCCC)C53)C3C(OCCCC)C(c5ccncc5)C(c5ccncc5)C(OCCCC)C43)C12
InChIInChI=1S/C98H146N14O6/c1-9-17-25-27-29-63-31-32-64(30-28-26-18-10-2)78-77(63)91-105-92(78)107-94-80-82(88(116-60-22-14-6)74(68-39-51-102-52-40-68)72(66-35-47-100-48-36-66)86(80)114-58-20-12-4)96(109-94)111-98-84-83(89(117-61-23-15-7)75(69-41-53-103-54-42-69)76(70-43-55-104-56-44-70)90(84)118-62-24-16-8)97(112-98)110-95-81-79(93(106-91)108-95)85(113-57-19-11-3)71(65-33-45-99-46-34-65)73(67-37-49-101-50-38-67)87(81)115-59-21-13-5/h33-56,63-64,71-98,105-112H,9-32,57-62H2,1-8H3
InChIKeyZEFAMOVPTXGJOC-UHFFFAOYSA-N
MW1616.34 g/mol
LogP16.50
Rot. Bonds40

About 5,8,14,17,23,26-hexabutoxy-32,35-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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 173259864) has the molecular formula C98H146N14O6 and a molecular weight of 1616.34 g/mol. Its IUPAC name is 5,8,14,17,23,26-hexabutoxy-32,35-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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 CID173259864
Molecular FormulaC98H146N14O6
Molecular Weight1616.34 g/mol
Exact Mass1615.15
IUPAC Name5,8,14,17,23,26-hexabutoxy-32,35-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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
SMILESCCCCCCC1CCC(CCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCCC)C(c7ccncc7)C(c7ccncc7)C(OCCCC)C63)C3C(OCCCC)C(c6ccncc6)C(c6ccncc6)C(OCCCC)C53)C3C(OCCCC)C(c5ccncc5)C(c5ccncc5)C(OCCCC)C43)C12
InChIInChI=1S/C98H146N14O6/c1-9-17-25-27-29-63-31-32-64(30-28-26-18-10-2)78-77(63)91-105-92(78)107-94-80-82(88(116-60-22-14-6)74(68-39-51-102-52-40-68)72(66-35-47-100-48-36-66)86(80)114-58-20-12-4)96(109-94)111-98-84-83(89(117-61-23-15-7)75(69-41-53-103-54-42-69)76(70-43-55-104-56-44-70)90(84)118-62-24-16-8)97(112-98)110-95-81-79(93(106-91)108-95)85(113-57-19-11-3)71(65-33-45-99-46-34-65)73(67-37-49-101-50-38-67)87(81)115-59-21-13-5/h33-56,63-64,71-98,105-112H,9-32,57-62H2,1-8H3
InChIKeyZEFAMOVPTXGJOC-UHFFFAOYSA-N
XLogP16.50
TPSA228.96 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001616.34
LogP ≤ 516.50
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-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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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Related Compounds

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
5,8,14,17,23,26,32,35-octahexyl-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 91407305
nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-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 173272093
5,8,14,17,23,26,32,35-octapentoxy-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 57018214
11-(14,17,23,26,32,35-hexahexyl-8-methyl-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]tetracontan-5-yl)undecane-1-thiol
CID 173135610
5-hexyl-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 173214391
5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-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 91154781
[4-(4-decylcyclohexyl)phenyl]-trimethoxysilane
CID 141324734
4-(dodecoxymethyl)pyridine
CID 175554630
4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 141093259
4-(4-butylcyclohexyl)pyridine;ethane
CID 143311003
1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene
CID 56982189

Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26-hexabutoxy-32,35-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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 173259864) is 5,8,14,17,23,26-hexabutoxy-32,35-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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 CCCCCCC1CCC(CCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCCC)C(c7ccncc7)C(c7ccncc7)C(OCCCC)C63)C3C(OCCCC)C(c6ccncc6)C(c6ccncc6)C(OCCCC)C53)C3C(OCCCC)C(c5ccncc5)C(c5ccncc5)C(OCCCC)C43)C12.
What is the InChIKey of 5,8,14,17,23,26-hexabutoxy-32,35-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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 ZEFAMOVPTXGJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H146N14O6/c1-9-17-25-27-29-63-31-32-64(30-28-26-18-10-2)78-77(63)91-105-92(78)107-94-80-82(88(116-60-22-14-6)74(68-39-51-102-52-40-68)72(66-35-47-100-48-36-66)86(80)114-58-20-12-4)96(109-94)111-98-84-83(89(117-61-23-15-7)75(69-41-53-103-54-42-69)76(70-43-55-104-56-44-70)90(84)118-62-24-16-8)97(112-98)110-95-81-79(93(106-91)108-95)85(113-57-19-11-3)71(65-33-45-99-46-34-65)73(67-37-49-101-50-38-67)87(81)115-59-21-13-5/h33-56,63-64,71-98,105-112H,9-32,57-62H2,1-8H3.
What are the key properties of 5,8,14,17,23,26-hexabutoxy-32,35-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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 1616.34 g/mol, XLogP of 16.50, 40 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-dihexyl-6,7,15,16,24,25-hexapyridin-4-yl-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 173259864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).