(2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one

C41H42N2O — CID 177409719

IUPAC(2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one
SMILESCCN1/C(=C/C=C2/CC/C(=C\C=C3\N(CC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C41H42N2O/c1-7-42-33-23-19-27-13-9-11-15-31(27)37(33)40(3,4)35(42)25-21-29-17-18-30(39(29)44)22-26-36-41(5,6)38-32-16-12-10-14-28(32)20-24-34(38)43(36)8-2/h9-16,19-26H,7-8,17-18H2,1-6H3/b29-21-,30-22+,35-25+,36-26+
InChIKeyUDEXQVFVORRMCD-RSTHNOKISA-N
MW578.80 g/mol
LogP9.91
Rot. Bonds4

About (2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one

(2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one (PubChem CID 177409719) has the molecular formula C41H42N2O and a molecular weight of 578.80 g/mol. Its IUPAC name is (2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one
PubChem CID177409719
Molecular FormulaC41H42N2O
Molecular Weight578.80 g/mol
Exact Mass578.33
IUPAC Name(2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one
SMILESCCN1/C(=C/C=C2/CC/C(=C\C=C3\N(CC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C41H42N2O/c1-7-42-33-23-19-27-13-9-11-15-31(27)37(33)40(3,4)35(42)25-21-29-17-18-30(39(29)44)22-26-36-41(5,6)38-32-16-12-10-14-28(32)20-24-34(38)43(36)8-2/h9-16,19-26H,7-8,17-18H2,1-6H3/b29-21-,30-22+,35-25+,36-26+
InChIKeyUDEXQVFVORRMCD-RSTHNOKISA-N
XLogP9.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
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
[(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123848681
(2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one
CID 11562463
ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium
CID 161393138
(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole
CID 58480937
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
N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 59919016
2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-ethyl-3,3-dimethylbenzo[g]indol-1-ium
CID 59657129
5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 90737758
2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 20659161
3-[2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 173488105

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one?
The IUPAC name of (2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one (CID 177409719) is (2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one.
What is the SMILES notation for (2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one?
The canonical SMILES for (2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one is CCN1/C(=C/C=C2/CC/C(=C\C=C3\N(CC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of (2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one?
The InChIKey is UDEXQVFVORRMCD-RSTHNOKISA-N. The full InChI is InChI=1S/C41H42N2O/c1-7-42-33-23-19-27-13-9-11-15-31(27)37(33)40(3,4)35(42)25-21-29-17-18-30(39(29)44)22-26-36-41(5,6)38-32-16-12-10-14-28(32)20-24-34(38)43(36)8-2/h9-16,19-26H,7-8,17-18H2,1-6H3/b29-21-,30-22+,35-25+,36-26+.
What are the key properties of (2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one?
(2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one has a molecular weight of 578.80 g/mol, XLogP of 9.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one is sourced from PubChem (CID 177409719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).