3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone

C52H54N2O8 — CID 59302061

IUPAC3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
SMILESCCCCN1/C(=C\C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C3/N(CCCC)c5ccc6ccccc6c5C3(C)C)C(=O)O4)OC2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C52H54N2O8/c1-7-9-31-53-39-23-19-33-15-11-13-17-35(33)43(39)49(3,4)41(53)25-21-37-45(55)59-51(60-46(37)56)27-29-52(30-28-51)61-47(57)38(48(58)62-52)22-26-42-50(5,6)44-36-18-14-12-16-34(36)20-24-40(44)54(42)32-10-8-2/h11-26H,7-10,27-32H2,1-6H3/b37-21-,38-22-,41-25-,42-26+
InChIKeyHJASRCOSSGKLJS-WOGABQTASA-N
MW835.01 g/mol
LogP10.28
Rot. Bonds8

About 3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone

3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone (PubChem CID 59302061) has the molecular formula C52H54N2O8 and a molecular weight of 835.01 g/mol. Its IUPAC name is 3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone.

Molecular Properties

Compound Name3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
PubChem CID59302061
Molecular FormulaC52H54N2O8
Molecular Weight835.01 g/mol
Exact Mass834.39
IUPAC Name3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
SMILESCCCCN1/C(=C\C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C3/N(CCCC)c5ccc6ccccc6c5C3(C)C)C(=O)O4)OC2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C52H54N2O8/c1-7-9-31-53-39-23-19-33-15-11-13-17-35(33)43(39)49(3,4)41(53)25-21-37-45(55)59-51(60-46(37)56)27-29-52(30-28-51)61-47(57)38(48(58)62-52)22-26-42-50(5,6)44-36-18-14-12-16-34(36)20-24-40(44)54(42)32-10-8-2/h11-26H,7-10,27-32H2,1-6H3/b37-21-,38-22-,41-25-,42-26+
InChIKeyHJASRCOSSGKLJS-WOGABQTASA-N
XLogP10.28
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.01
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
The IUPAC name of 3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone (CID 59302061) is 3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone.
What is the SMILES notation for 3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
The canonical SMILES for 3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone is CCCCN1/C(=C\C=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C3/N(CCCC)c5ccc6ccccc6c5C3(C)C)C(=O)O4)OC2=O)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
The InChIKey is HJASRCOSSGKLJS-WOGABQTASA-N. The full InChI is InChI=1S/C52H54N2O8/c1-7-9-31-53-39-23-19-33-15-11-13-17-35(33)43(39)49(3,4)41(53)25-21-37-45(55)59-51(60-46(37)56)27-29-52(30-28-51)61-47(57)38(48(58)62-52)22-26-42-50(5,6)44-36-18-14-12-16-34(36)20-24-40(44)54(42)32-10-8-2/h11-26H,7-10,27-32H2,1-6H3/b37-21-,38-22-,41-25-,42-26+.
What are the key properties of 3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone?
3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone has a molecular weight of 835.01 g/mol, XLogP of 10.28, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-12-[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone is sourced from PubChem (CID 59302061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).