2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene

C62H79N5O16 — CID 136749594

IUPAC2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene
SMILESCOCCOCCOCCOc1cc(OCCOCCOCCOC)cc(-c2c3nc(cnc4ccccc4ncc4nc(c(-c5cc(OCCOCCOCCOC)cc(OCCOCCOCCOC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C62H79N5O16/c1-68-15-19-72-23-27-76-31-35-80-51-39-47(40-52(43-51)81-36-32-77-28-24-73-20-16-69-2)61-57-11-9-49(65-57)45-63-55-7-5-6-8-56(55)64-46-50-10-12-58(66-50)62(60-14-13-59(61)67-60)48-41-53(82-37-33-78-29-25-74-21-17-70-3)44-54(42-48)83-38-34-79-30-26-75-22-18-71-4/h5-14,39-46,67H,15-38H2,1-4H3/b49-45-,50-46-,61-57-,61-59-,62-58-,62-60-,63-45+,63-55+,64-46+,64-56+
InChIKeyFRELCCCWWVVEAW-JVLBUODMSA-N
MW1150.33 g/mol
LogP8.25
Rot. Bonds42

About 2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene

2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene (PubChem CID 136749594) has the molecular formula C62H79N5O16 and a molecular weight of 1150.33 g/mol. Its IUPAC name is 2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene.

Molecular Properties

Compound Name2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene
PubChem CID136749594
Molecular FormulaC62H79N5O16
Molecular Weight1150.33 g/mol
Exact Mass1149.55
IUPAC Name2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene
SMILESCOCCOCCOCCOc1cc(OCCOCCOCCOC)cc(-c2c3nc(cnc4ccccc4ncc4nc(c(-c5cc(OCCOCCOCCOC)cc(OCCOCCOCCOC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C62H79N5O16/c1-68-15-19-72-23-27-76-31-35-80-51-39-47(40-52(43-51)81-36-32-77-28-24-73-20-16-69-2)61-57-11-9-49(65-57)45-63-55-7-5-6-8-56(55)64-46-50-10-12-58(66-50)62(60-14-13-59(61)67-60)48-41-53(82-37-33-78-29-25-74-21-17-70-3)44-54(42-48)83-38-34-79-30-26-75-22-18-71-4/h5-14,39-46,67H,15-38H2,1-4H3/b49-45-,50-46-,61-57-,61-59-,62-58-,62-60-,63-45+,63-55+,64-46+,64-56+
InChIKeyFRELCCCWWVVEAW-JVLBUODMSA-N
XLogP8.25
TPSA215.03 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.33
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene with MolForge

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Related Compounds

10-[2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-5,15-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
CID 101379279
2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
CID 136913144
4-[10,15,20-tris[3,5-bis[[3,5-bis[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 102176939
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137274124
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
2-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethoxy]ethanol
CID 137254418
5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
CID 25228038
5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
5-(3,5-ditert-butylphenyl)-15-[3-[2-[3-[15-(3,5-ditert-butylphenyl)-10-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenoxy]ethoxy]phenyl]-20-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10-phenyl-21,23-dihydroporphyrin
CID 101228762
10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine
CID 137274156
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
CID 135466414

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene?
The IUPAC name of 2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene (CID 136749594) is 2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene.
What is the SMILES notation for 2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene?
The canonical SMILES for 2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene is COCCOCCOCCOc1cc(OCCOCCOCCOC)cc(-c2c3nc(cnc4ccccc4ncc4nc(c(-c5cc(OCCOCCOCCOC)cc(OCCOCCOCCOC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene?
The InChIKey is FRELCCCWWVVEAW-JVLBUODMSA-N. The full InChI is InChI=1S/C62H79N5O16/c1-68-15-19-72-23-27-76-31-35-80-51-39-47(40-52(43-51)81-36-32-77-28-24-73-20-16-69-2)61-57-11-9-49(65-57)45-63-55-7-5-6-8-56(55)64-46-50-10-12-58(66-50)62(60-14-13-59(61)67-60)48-41-53(82-37-33-78-29-25-74-21-17-70-3)44-54(42-48)83-38-34-79-30-26-75-22-18-71-4/h5-14,39-46,67H,15-38H2,1-4H3/b49-45-,50-46-,61-57-,61-59-,62-58-,62-60-,63-45+,63-55+,64-46+,64-56+.
What are the key properties of 2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene?
2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene has a molecular weight of 1150.33 g/mol, XLogP of 8.25, 42 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene is sourced from PubChem (CID 136749594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).