7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone

C82H78N2O4 — CID 58212307

IUPAC7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
SMILESCCCCC(CC)CN1C(=O)c2c(CCc3ccccc3)cc3c4ccc5c6cc(CCc7ccccc7)c7c8c(c(CCc9ccccc9)cc(c9ccc(c%10cc(CCc%11ccccc%11)c(c2c3%10)C1=O)c4c59)c86)C(=O)N(CC(CC)CCCC)C7=O
InChIInChI=1S/C82H78N2O4/c1-5-9-23-51(7-3)49-83-79(85)69-57(37-33-53-25-15-11-16-26-53)45-65-61-41-43-63-67-47-59(39-35-55-29-19-13-20-30-55)71-78-72(82(88)84(81(71)87)50-52(8-4)24-10-6-2)60(40-36-56-31-21-14-22-32-56)48-68(76(67)78)64-44-42-62(73(61)74(63)64)66-46-58(38-34-54-27-17-12-18-28-54)70(80(83)86)77(69)75(65)66/h11-22,25-32,41-48,51-52H,5-10,23-24,33-40,49-50H2,1-4H3
InChIKeyABSXFIZNTNSYKE-UHFFFAOYSA-N
MW1155.54 g/mol
LogP19.40
Rot. Bonds24

About 7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone

7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone (PubChem CID 58212307) has the molecular formula C82H78N2O4 and a molecular weight of 1155.54 g/mol. Its IUPAC name is 7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone.

Molecular Properties

Compound Name7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
PubChem CID58212307
Molecular FormulaC82H78N2O4
Molecular Weight1155.54 g/mol
Exact Mass1154.60
IUPAC Name7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
SMILESCCCCC(CC)CN1C(=O)c2c(CCc3ccccc3)cc3c4ccc5c6cc(CCc7ccccc7)c7c8c(c(CCc9ccccc9)cc(c9ccc(c%10cc(CCc%11ccccc%11)c(c2c3%10)C1=O)c4c59)c86)C(=O)N(CC(CC)CCCC)C7=O
InChIInChI=1S/C82H78N2O4/c1-5-9-23-51(7-3)49-83-79(85)69-57(37-33-53-25-15-11-16-26-53)45-65-61-41-43-63-67-47-59(39-35-55-29-19-13-20-30-55)71-78-72(82(88)84(81(71)87)50-52(8-4)24-10-6-2)60(40-36-56-31-21-14-22-32-56)48-68(76(67)78)64-44-42-62(73(61)74(63)64)66-46-58(38-34-54-27-17-12-18-28-54)70(80(83)86)77(69)75(65)66/h11-22,25-32,41-48,51-52H,5-10,23-24,33-40,49-50H2,1-4H3
InChIKeyABSXFIZNTNSYKE-UHFFFAOYSA-N
XLogP19.40
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.54
LogP ≤ 519.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone?
The IUPAC name of 7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone (CID 58212307) is 7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone.
What is the SMILES notation for 7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone?
The canonical SMILES for 7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone is CCCCC(CC)CN1C(=O)c2c(CCc3ccccc3)cc3c4ccc5c6cc(CCc7ccccc7)c7c8c(c(CCc9ccccc9)cc(c9ccc(c%10cc(CCc%11ccccc%11)c(c2c3%10)C1=O)c4c59)c86)C(=O)N(CC(CC)CCCC)C7=O.
What is the InChIKey of 7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone?
The InChIKey is ABSXFIZNTNSYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H78N2O4/c1-5-9-23-51(7-3)49-83-79(85)69-57(37-33-53-25-15-11-16-26-53)45-65-61-41-43-63-67-47-59(39-35-55-29-19-13-20-30-55)71-78-72(82(88)84(81(71)87)50-52(8-4)24-10-6-2)60(40-36-56-31-21-14-22-32-56)48-68(76(67)78)64-44-42-62(73(61)74(63)64)66-46-58(38-34-54-27-17-12-18-28-54)70(80(83)86)77(69)75(65)66/h11-22,25-32,41-48,51-52H,5-10,23-24,33-40,49-50H2,1-4H3.
What are the key properties of 7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone?
7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone has a molecular weight of 1155.54 g/mol, XLogP of 19.40, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,22-bis(2-ethylhexyl)-10,25,33,35-tetrakis(2-phenylethyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone is sourced from PubChem (CID 58212307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).