(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate

C56H49ClN2O4 — CID 158328590

IUPAC(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate
SMILESCC1(C)C(/C=C/C2=C(c3ccccc3)/C(=C/C=C3/N(c4ccccc4)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](c2ccccc2)c2ccc3ccccc3c21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C56H49N2.ClHO4/c1-55(2)50(57(44-25-10-6-11-26-44)48-35-31-39-19-14-16-29-46(39)53(48)55)37-33-42-23-18-24-43(52(42)41-21-8-5-9-22-41)34-38-51-56(3,4)54-47-30-17-15-20-40(47)32-36-49(54)58(51)45-27-12-7-13-28-45;2-1(3,4)5/h5-17,19-22,25-38H,18,23-24H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyGPSKEYYIKCMOQN-UHFFFAOYSA-M
MW849.47 g/mol
LogP9.94
Rot. Bonds6

About (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate

(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate (PubChem CID 158328590) has the molecular formula C56H49ClN2O4 and a molecular weight of 849.47 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate
PubChem CID158328590
Molecular FormulaC56H49ClN2O4
Molecular Weight849.47 g/mol
Exact Mass848.34
IUPAC Name(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate
SMILESCC1(C)C(/C=C/C2=C(c3ccccc3)/C(=C/C=C3/N(c4ccccc4)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](c2ccccc2)c2ccc3ccccc3c21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C56H49N2.ClHO4/c1-55(2)50(57(44-25-10-6-11-26-44)48-35-31-39-19-14-16-29-46(39)53(48)55)37-33-42-23-18-24-43(52(42)41-21-8-5-9-22-41)34-38-51-56(3,4)54-47-30-17-15-20-40(47)32-36-49(54)58(51)45-27-12-7-13-28-45;2-1(3,4)5/h5-17,19-22,25-38H,18,23-24H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyGPSKEYYIKCMOQN-UHFFFAOYSA-M
XLogP9.94
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.47
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate with MolForge

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Related Compounds

(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole;4-methylbenzenesulfonate
CID 21080091
(2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate
CID 15476172
(2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole
CID 89251141
2-[2-[3-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate
CID 57376405
(2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate
CID 170987682
(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
1,3-diethyl-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]-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 140641278
2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole chloride
CID 73011088
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
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
(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylindole perchlorate
CID 44669539
2-[2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate
CID 171138353

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate?
The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate (CID 158328590) is (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate.
What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate?
The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate is CC1(C)C(/C=C/C2=C(c3ccccc3)/C(=C/C=C3/N(c4ccccc4)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](c2ccccc2)c2ccc3ccccc3c21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate?
The InChIKey is GPSKEYYIKCMOQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C56H49N2.ClHO4/c1-55(2)50(57(44-25-10-6-11-26-44)48-35-31-39-19-14-16-29-46(39)53(48)55)37-33-42-23-18-24-43(52(42)41-21-8-5-9-22-41)34-38-51-56(3,4)54-47-30-17-15-20-40(47)32-36-49(54)58(51)45-27-12-7-13-28-45;2-1(3,4)5/h5-17,19-22,25-38H,18,23-24H2,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate?
(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate has a molecular weight of 849.47 g/mol, XLogP of 9.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-phenylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-phenylbenzo[e]indole perchlorate is sourced from PubChem (CID 158328590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).