5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C51H56N2O4 — CID 137028744

IUPAC5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCN1/C(=C/C=C2CC/C(=C\C=C3\N(CCCC)c4ccc5ccccc5c4C3(C)C)C2=C2C(=O)OC(C)(C)OC2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C51H56N2O4/c1-9-11-31-52-39-27-23-33-17-13-15-19-37(33)45(39)49(3,4)41(52)29-25-35-21-22-36(43(35)44-47(54)56-51(7,8)57-48(44)55)26-30-42-50(5,6)46-38-20-16-14-18-34(38)24-28-40(46)53(42)32-12-10-2/h13-20,23-30H,9-12,21-22,31-32H2,1-8H3/b35-25+,36-26?,41-29+,42-30+
InChIKeySRVRYAPAMLZJDN-OKYNXZBRSA-N
MW761.02 g/mol
LogP12.04
Rot. Bonds8

About 5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 137028744) has the molecular formula C51H56N2O4 and a molecular weight of 761.02 g/mol. Its IUPAC name is 5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID137028744
Molecular FormulaC51H56N2O4
Molecular Weight761.02 g/mol
Exact Mass760.42
IUPAC Name5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCN1/C(=C/C=C2CC/C(=C\C=C3\N(CCCC)c4ccc5ccccc5c4C3(C)C)C2=C2C(=O)OC(C)(C)OC2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C51H56N2O4/c1-9-11-31-52-39-27-23-33-17-13-15-19-37(33)45(39)49(3,4)41(52)29-25-35-21-22-36(43(35)44-47(54)56-51(7,8)57-48(44)55)26-30-42-50(5,6)46-38-20-16-14-18-34(38)24-28-40(46)53(42)32-12-10-2/h13-20,23-30H,9-12,21-22,31-32H2,1-8H3/b35-25+,36-26?,41-29+,42-30+
InChIKeySRVRYAPAMLZJDN-OKYNXZBRSA-N
XLogP12.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.02
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 90161914
(2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177409719
(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
CID 15883935
(2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
CID 23517426
(2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177495914
(2E)-3-butyl-2-[2-[3-[(E)-2-(3-butyl-1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
CID 91166289
(2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
CID 22948289
2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 123474529
1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate
CID 140641281
(2Z)-3-butyl-1,1-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 20627246
[(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123848681
(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole
CID 11331980

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 137028744) is 5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCN1/C(=C/C=C2CC/C(=C\C=C3\N(CCCC)c4ccc5ccccc5c4C3(C)C)C2=C2C(=O)OC(C)(C)OC2=O)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SRVRYAPAMLZJDN-OKYNXZBRSA-N. The full InChI is InChI=1S/C51H56N2O4/c1-9-11-31-52-39-27-23-33-17-13-15-19-37(33)45(39)49(3,4)41(52)29-25-35-21-22-36(43(35)44-47(54)56-51(7,8)57-48(44)55)26-30-42-50(5,6)46-38-20-16-14-18-34(38)24-28-40(46)53(42)32-12-10-2/h13-20,23-30H,9-12,21-22,31-32H2,1-8H3/b35-25+,36-26?,41-29+,42-30+.
What are the key properties of 5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 761.02 g/mol, XLogP of 12.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 137028744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).