14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone

C94H116N6O4 — CID 126628656

IUPAC14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)-c1nc2c(-c4ccccc4)c4nc5c(nc4c(-c4ccccc4)c2nc1-3)-c1ccc2c3c(ccc-5c13)C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C2=O
InChIInChI=1S/C94H116N6O4/c1-5-9-13-17-21-25-27-31-35-41-49-65(47-39-33-29-23-19-15-11-7-3)63-99-91(101)73-59-55-69-79-70(56-60-74(81(73)79)92(99)102)84-83(69)95-87-77(67-51-43-37-44-52-67)89-90(78(88(87)96-84)68-53-45-38-46-54-68)98-86-72-58-62-76-82-75(61-57-71(80(72)82)85(86)97-89)93(103)100(94(76)104)64-66(48-40-34-30-24-20-16-12-8-4)50-42-36-32-28-26-22-18-14-10-6-2/h37-38,43-46,51-62,65-66H,5-36,39-42,47-50,63-64H2,1-4H3
InChIKeyMMPHVNCYOAYAQV-UHFFFAOYSA-N
MW1394.00 g/mol
LogP26.62
Rot. Bonds46

About 14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone

14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone (PubChem CID 126628656) has the molecular formula C94H116N6O4 and a molecular weight of 1394.00 g/mol. Its IUPAC name is 14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone.

Molecular Properties

Compound Name14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone
PubChem CID126628656
Molecular FormulaC94H116N6O4
Molecular Weight1394.00 g/mol
Exact Mass1392.91
IUPAC Name14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)-c1nc2c(-c4ccccc4)c4nc5c(nc4c(-c4ccccc4)c2nc1-3)-c1ccc2c3c(ccc-5c13)C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C2=O
InChIInChI=1S/C94H116N6O4/c1-5-9-13-17-21-25-27-31-35-41-49-65(47-39-33-29-23-19-15-11-7-3)63-99-91(101)73-59-55-69-79-70(56-60-74(81(73)79)92(99)102)84-83(69)95-87-77(67-51-43-37-44-52-67)89-90(78(88(87)96-84)68-53-45-38-46-54-68)98-86-72-58-62-76-82-75(61-57-71(80(72)82)85(86)97-89)93(103)100(94(76)104)64-66(48-40-34-30-24-20-16-12-8-4)50-42-36-32-28-26-22-18-14-10-6-2/h37-38,43-46,51-62,65-66H,5-36,39-42,47-50,63-64H2,1-4H3
InChIKeyMMPHVNCYOAYAQV-UHFFFAOYSA-N
XLogP26.62
TPSA126.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001394.00
LogP ≤ 526.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone?
The IUPAC name of 14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone (CID 126628656) is 14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone.
What is the SMILES notation for 14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone?
The canonical SMILES for 14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)-c1nc2c(-c4ccccc4)c4nc5c(nc4c(-c4ccccc4)c2nc1-3)-c1ccc2c3c(ccc-5c13)C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C2=O.
What is the InChIKey of 14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone?
The InChIKey is MMPHVNCYOAYAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H116N6O4/c1-5-9-13-17-21-25-27-31-35-41-49-65(47-39-33-29-23-19-15-11-7-3)63-99-91(101)73-59-55-69-79-70(56-60-74(81(73)79)92(99)102)84-83(69)95-87-77(67-51-43-37-44-52-67)89-90(78(88(87)96-84)68-53-45-38-46-54-68)98-86-72-58-62-76-82-75(61-57-71(80(72)82)85(86)97-89)93(103)100(94(76)104)64-66(48-40-34-30-24-20-16-12-8-4)50-42-36-32-28-26-22-18-14-10-6-2/h37-38,43-46,51-62,65-66H,5-36,39-42,47-50,63-64H2,1-4H3.
What are the key properties of 14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone?
14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone has a molecular weight of 1394.00 g/mol, XLogP of 26.62, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone is sourced from PubChem (CID 126628656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).