(7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene

C56H60N4O4 — CID 177443860

IUPAC(7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene
SMILESCCOC/C=c1/[nH]c2ccc(cc2)c2ccc(cc2)[nH]/c(=C/COCC)c2cccc(c2)/c(=C\COCC)[nH]c2ccc(cc2)c2ccc(cc2)[nH]/c(=C/COCC)c2cccc1c2
InChIInChI=1S/C56H60N4O4/c1-5-61-35-31-53-45-11-9-12-46(39-45)54(32-36-62-6-2)58-50-25-19-43(20-26-50)44-21-29-52(30-22-44)60-56(34-38-64-8-4)48-14-10-13-47(40-48)55(33-37-63-7-3)59-51-27-17-42(18-28-51)41-15-23-49(57-53)24-16-41/h9-34,39-40,57-60H,5-8,35-38H2,1-4H3/b53-31+,54-32+,55-33+,56-34+
InChIKeyANPQGCYQTFXQEM-MGBHGIMDSA-N
MW853.12 g/mol
LogP10.25
Rot. Bonds12

About (7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene

(7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene (PubChem CID 177443860) has the molecular formula C56H60N4O4 and a molecular weight of 853.12 g/mol. Its IUPAC name is (7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene.

Molecular Properties

Compound Name(7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene
PubChem CID177443860
Molecular FormulaC56H60N4O4
Molecular Weight853.12 g/mol
Exact Mass852.46
IUPAC Name(7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene
SMILESCCOC/C=c1/[nH]c2ccc(cc2)c2ccc(cc2)[nH]/c(=C/COCC)c2cccc(c2)/c(=C\COCC)[nH]c2ccc(cc2)c2ccc(cc2)[nH]/c(=C/COCC)c2cccc1c2
InChIInChI=1S/C56H60N4O4/c1-5-61-35-31-53-45-11-9-12-46(39-45)54(32-36-62-6-2)58-50-25-19-43(20-26-50)44-21-29-52(30-22-44)60-56(34-38-64-8-4)48-14-10-13-47(40-48)55(33-37-63-7-3)59-51-27-17-42(18-28-51)41-15-23-49(57-53)24-16-41/h9-34,39-40,57-60H,5-8,35-38H2,1-4H3/b53-31+,54-32+,55-33+,56-34+
InChIKeyANPQGCYQTFXQEM-MGBHGIMDSA-N
XLogP10.25
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.12
LogP ≤ 510.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene?
The IUPAC name of (7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene (CID 177443860) is (7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene.
What is the SMILES notation for (7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene?
The canonical SMILES for (7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene is CCOC/C=c1/[nH]c2ccc(cc2)c2ccc(cc2)[nH]/c(=C/COCC)c2cccc(c2)/c(=C\COCC)[nH]c2ccc(cc2)c2ccc(cc2)[nH]/c(=C/COCC)c2cccc1c2.
What is the InChIKey of (7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene?
The InChIKey is ANPQGCYQTFXQEM-MGBHGIMDSA-N. The full InChI is InChI=1S/C56H60N4O4/c1-5-61-35-31-53-45-11-9-12-46(39-45)54(32-36-62-6-2)58-50-25-19-43(20-26-50)44-21-29-52(30-22-44)60-56(34-38-64-8-4)48-14-10-13-47(40-48)55(33-37-63-7-3)59-51-27-17-42(18-28-51)41-15-23-49(57-53)24-16-41/h9-34,39-40,57-60H,5-8,35-38H2,1-4H3/b53-31+,54-32+,55-33+,56-34+.
What are the key properties of (7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene?
(7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene has a molecular weight of 853.12 g/mol, XLogP of 10.25, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,13E,24E,30E)-7,13,24,30-tetrakis(2-ethoxyethylidene)-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(35),2(44),3,5(43),8(42),9,11,15,17,19(39),20,22(38),25,27,29(37),32(36),33,40-octadecaene is sourced from PubChem (CID 177443860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).