(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole

C51H55N2O+ — CID 137150239

IUPAC(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
SMILESCCCCOc1ccc(C2=C(/C=C/C3=[N+](CCCC)c4cccc5cccc3c45)C(C)CC/C2=C\C=c2/c3cccc4cccc(c43)n2CCCC)cc1
InChIInChI=1S/C51H55N2O/c1-5-8-33-52-45(43-19-11-15-37-17-13-21-47(52)50(37)43)31-27-39-24-23-36(4)42(49(39)40-25-28-41(29-26-40)54-35-10-7-3)30-32-46-44-20-12-16-38-18-14-22-48(51(38)44)53(46)34-9-6-2/h11-22,25-32,36H,5-10,23-24,33-35H2,1-4H3/q+1
InChIKeyHSBOHEOPTWPNTJ-UHFFFAOYSA-N
MW712.01 g/mol
LogP12.74
Rot. Bonds14

About (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole

(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole (PubChem CID 137150239) has the molecular formula C51H55N2O+ and a molecular weight of 712.01 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
PubChem CID137150239
Molecular FormulaC51H55N2O+
Molecular Weight712.01 g/mol
Exact Mass711.43
IUPAC Name(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
SMILESCCCCOc1ccc(C2=C(/C=C/C3=[N+](CCCC)c4cccc5cccc3c45)C(C)CC/C2=C\C=c2/c3cccc4cccc(c43)n2CCCC)cc1
InChIInChI=1S/C51H55N2O/c1-5-8-33-52-45(43-19-11-15-37-17-13-21-47(52)50(37)43)31-27-39-24-23-36(4)42(49(39)40-25-28-41(29-26-40)54-35-10-7-3)30-32-46-44-20-12-16-38-18-14-22-48(51(38)44)53(46)34-9-6-2/h11-22,25-32,36H,5-10,23-24,33-35H2,1-4H3/q+1
InChIKeyHSBOHEOPTWPNTJ-UHFFFAOYSA-N
XLogP12.74
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.01
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole
CID 171129626
(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole tetrafluoroborate
CID 171129627
1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
CID 46783906
(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
CID 44537542
2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate
CID 46783966
(2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate
CID 66523675
(2E)-2-[(2Z)-2-[2-(4-methylphenyl)sulfanyl-3-[(E)-2-(1-octylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-octylbenzo[cd]indole
CID 177419975
1-ethyl-2-[2-[3-[2-(1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]benzo[cd]indole tetrafluoroborate
CID 57347266
(2Z)-1-(3-phenylpropyl)-2-[(E)-3-[1-(3-phenylpropyl)benzo[cd]indol-1-ium-2-yl]prop-2-enylidene]benzo[cd]indole iodide
CID 70692532
1-butyl-2-[2-[3-[2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-6-chlorobenzo[cd]indole tetrafluoroborate
CID 57370166
5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
CID 153280722
4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 171140310

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole?
The IUPAC name of (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole (CID 137150239) is (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole.
What is the SMILES notation for (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole?
The canonical SMILES for (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole is CCCCOc1ccc(C2=C(/C=C/C3=[N+](CCCC)c4cccc5cccc3c45)C(C)CC/C2=C\C=c2/c3cccc4cccc(c43)n2CCCC)cc1.
What is the InChIKey of (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole?
The InChIKey is HSBOHEOPTWPNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N2O/c1-5-8-33-52-45(43-19-11-15-37-17-13-21-47(52)50(37)43)31-27-39-24-23-36(4)42(49(39)40-25-28-41(29-26-40)54-35-10-7-3)30-32-46-44-20-12-16-38-18-14-22-48(51(38)44)53(46)34-9-6-2/h11-22,25-32,36H,5-10,23-24,33-35H2,1-4H3/q+1.
What are the key properties of (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole?
(2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole has a molecular weight of 712.01 g/mol, XLogP of 12.74, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-4-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butylbenzo[cd]indole is sourced from PubChem (CID 137150239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).