(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

C47H52ClN — CID 22948289

IUPAC(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
SMILESCCCCC1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCC)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C47H52ClN/c1-7-9-20-38-39-27-23-32-16-11-13-21-36(32)43(39)46(3,4)40(38)28-24-34-18-15-19-35(45(34)48)26-30-42-47(5,6)44-37-22-14-12-17-33(37)25-29-41(44)49(42)31-10-8-2/h11-14,16-17,21-30H,7-10,15,18-20,31H2,1-6H3/b28-24+,35-26+,42-30+
InChIKeyIGFOJROBDCWLEW-CRUCMJBZSA-N
MW666.39 g/mol
LogP13.87
Rot. Bonds9

About (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

(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 (PubChem CID 22948289) has the molecular formula C47H52ClN and a molecular weight of 666.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22948289
Molecular FormulaC47H52ClN
Molecular Weight666.39 g/mol
Exact Mass665.38
IUPAC Name(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
SMILESCCCCC1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCC)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C47H52ClN/c1-7-9-20-38-39-27-23-32-16-11-13-21-36(32)43(39)46(3,4)40(38)28-24-34-18-15-19-35(45(34)48)26-30-42-47(5,6)44-37-22-14-12-17-33(37)25-29-41(44)49(42)31-10-8-2/h11-14,16-17,21-30H,7-10,15,18-20,31H2,1-6H3/b28-24+,35-26+,42-30+
InChIKeyIGFOJROBDCWLEW-CRUCMJBZSA-N
XLogP13.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.39
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole
CID 21339571
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
(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
3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine
CID 10101593
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332505
3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-amine;bromide;dihydrobromide
CID 156593940
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 59076947
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
(2E)-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-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 162785600
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
CID 43833419

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCC)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of (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?
The InChIKey is IGFOJROBDCWLEW-CRUCMJBZSA-N. The full InChI is InChI=1S/C47H52ClN/c1-7-9-20-38-39-27-23-32-16-11-13-21-36(32)43(39)46(3,4)40(38)28-24-34-18-15-19-35(45(34)48)26-30-42-47(5,6)44-37-22-14-12-17-33(37)25-29-41(44)49(42)31-10-8-2/h11-14,16-17,21-30H,7-10,15,18-20,31H2,1-6H3/b28-24+,35-26+,42-30+.
What are the key properties of (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?
(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 has a molecular weight of 666.39 g/mol, XLogP of 13.87, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22948289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).