(4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one

C41H41NO2 — CID 173464525

IUPAC(4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCCC/C(C1=Cc2ccc3ccccc3c2C1(C)C)=C1\C(=O)C(/C(CCC)=C2/Nc3ccc4ccccc4c3C2(C)C)=C1O
InChIInChI=1S/C41H41NO2/c1-7-13-29(31-23-26-20-19-24-15-9-11-17-27(24)35(26)40(31,3)4)33-37(43)34(38(33)44)30(14-8-2)39-41(5,6)36-28-18-12-10-16-25(28)21-22-32(36)42-39/h9-12,15-23,42-43H,7-8,13-14H2,1-6H3/b33-29+,39-30+
InChIKeyPEQWZVWBQIERJY-KCMDJNJESA-N
MW579.78 g/mol
LogP10.62
Rot. Bonds6

About (4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one

(4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 173464525) has the molecular formula C41H41NO2 and a molecular weight of 579.78 g/mol. Its IUPAC name is (4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one
PubChem CID173464525
Molecular FormulaC41H41NO2
Molecular Weight579.78 g/mol
Exact Mass579.31
IUPAC Name(4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCCC/C(C1=Cc2ccc3ccccc3c2C1(C)C)=C1\C(=O)C(/C(CCC)=C2/Nc3ccc4ccccc4c3C2(C)C)=C1O
InChIInChI=1S/C41H41NO2/c1-7-13-29(31-23-26-20-19-24-15-9-11-17-27(24)35(26)40(31,3)4)33-37(43)34(38(33)44)30(14-8-2)39-41(5,6)36-28-18-12-10-16-25(28)21-22-32(36)42-39/h9-12,15-23,42-43H,7-8,13-14H2,1-6H3/b33-29+,39-30+
InChIKeyPEQWZVWBQIERJY-KCMDJNJESA-N
XLogP10.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one (CID 173464525) is (4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one is CCC/C(C1=Cc2ccc3ccccc3c2C1(C)C)=C1\C(=O)C(/C(CCC)=C2/Nc3ccc4ccccc4c3C2(C)C)=C1O.
What is the InChIKey of (4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is PEQWZVWBQIERJY-KCMDJNJESA-N. The full InChI is InChI=1S/C41H41NO2/c1-7-13-29(31-23-26-20-19-24-15-9-11-17-27(24)35(26)40(31,3)4)33-37(43)34(38(33)44)30(14-8-2)39-41(5,6)36-28-18-12-10-16-25(28)21-22-32(36)42-39/h9-12,15-23,42-43H,7-8,13-14H2,1-6H3/b33-29+,39-30+.
What are the key properties of (4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one?
(4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 579.78 g/mol, XLogP of 10.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(1E)-1-(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)butyl]-4-[1-(1,1-dimethylcyclopenta[a]naphthalen-2-yl)butylidene]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 173464525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).