1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate

C134H162BrClI2N8O6 — CID 159098099

IUPAC1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate
SMILESCCCCCN1C(=CC=CC2=[N+](CCCCC)c3ccccc3C23CCCCC3)C2(CCCCC2)c2ccccc21.CCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCC)Oc2ccccc21.CCN1/C(=C\C=C\C2=[N+](CC)c3ccccc3C23CCCCC3)C2(CCCCC2)c2ccccc21.CN1/C(=C\C=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Br-].[I-].[I-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C39H53N2.C35H35N2.C33H41N2.C27H33N2O2.BrH.ClHO4.2HI/c1-3-5-17-30-40-34-22-11-9-20-32(34)38(26-13-7-14-27-38)36(40)24-19-25-37-39(28-15-8-16-29-39)33-21-10-12-23-35(33)41(37)31-18-6-4-2;1-34(2)30(36(5)28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-7-9-19-31-35(3,4)33-27-17-13-11-15-25(27)21-23-29(33)37(31)6;1-3-34-28-18-9-7-16-26(28)32(22-11-5-12-23-32)30(34)20-15-21-31-33(24-13-6-14-25-33)27-17-8-10-19-29(27)35(31)4-2;1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27;;2-1(3,4)5;;/h9-12,19-25H,3-8,13-18,26-31H2,1-2H3;7-23H,1-6H3;7-10,15-21H,3-6,11-14,22-25H2,1-2H3;7-10,13-19H,3-6,11-12,20-21H2,1-2H3;1H;(H,2,3,4,5);2*1H/q4*+1;;;;/p-4
InChIKeyGRQFRVGUIGQBRQ-UHFFFAOYSA-J
MW2349.98 g/mol
LogP20.25
Rot. Bonds27

About 1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate

1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate (PubChem CID 159098099) has the molecular formula C134H162BrClI2N8O6 and a molecular weight of 2349.98 g/mol. Its IUPAC name is 1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate.

Molecular Properties

Compound Name1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate
PubChem CID159098099
Molecular FormulaC134H162BrClI2N8O6
Molecular Weight2349.98 g/mol
Exact Mass2346.96
IUPAC Name1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate
SMILESCCCCCN1C(=CC=CC2=[N+](CCCCC)c3ccccc3C23CCCCC3)C2(CCCCC2)c2ccccc21.CCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCC)Oc2ccccc21.CCN1/C(=C\C=C\C2=[N+](CC)c3ccccc3C23CCCCC3)C2(CCCCC2)c2ccccc21.CN1/C(=C\C=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Br-].[I-].[I-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C39H53N2.C35H35N2.C33H41N2.C27H33N2O2.BrH.ClHO4.2HI/c1-3-5-17-30-40-34-22-11-9-20-32(34)38(26-13-7-14-27-38)36(40)24-19-25-37-39(28-15-8-16-29-39)33-21-10-12-23-35(33)41(37)31-18-6-4-2;1-34(2)30(36(5)28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-7-9-19-31-35(3,4)33-27-17-13-11-15-25(27)21-23-29(33)37(31)6;1-3-34-28-18-9-7-16-26(28)32(22-11-5-12-23-32)30(34)20-15-21-31-33(24-13-6-14-25-33)27-17-8-10-19-29(27)35(31)4-2;1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27;;2-1(3,4)5;;/h9-12,19-25H,3-8,13-18,26-31H2,1-2H3;7-23H,1-6H3;7-10,15-21H,3-6,11-14,22-25H2,1-2H3;7-10,13-19H,3-6,11-12,20-21H2,1-2H3;1H;(H,2,3,4,5);2*1H/q4*+1;;;;/p-4
InChIKeyGRQFRVGUIGQBRQ-UHFFFAOYSA-J
XLogP20.25
TPSA140.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms152
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002349.98
LogP ≤ 520.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate with MolForge

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Related Compounds

(2Z)-1-ethyl-2-[(E)-3-(1-ethyl-2-benzo[e][1,3]benzoxazol-1-iumyl)prop-2-enylidene]benzo[e][1,3]benzoxazole;4-methylbenzenesulfonate
CID 5475028
1-Ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzoxazole
CID 419909
2-[(E)-2-(9-benzylcarbazol-3-yl)ethenyl]-3-methyl-1,3-benzoxazol-3-ium iodide
CID 172441860
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]benzo[e][1,3]benzoxazole
CID 172463882
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-3-methyl-1,3-benzoxazol-3-ium iodide
CID 172468471
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium iodide
CID 172470198
2-[(E)-2-(9-benzylcarbazol-3-yl)ethenyl]-1,3-benzoxazole
CID 172470427
N,N-dimethyl-3-[3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]carbazol-9-yl]propan-1-amine iodide
CID 172471432
Naphth[2,1-d]oxazolium, 3-ethyl-2-[3-(3-ethylnaphth[2,1-d]oxazol-2(3H)-ylidene)-1-propen-1-yl]-, bromide (1:1)
CID 103173
2-[(E)-[1-[(2-fluorophenyl)methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium
CID 57587341
2-[[1-[(2-Fluorophenyl)methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium
CID 68039530
2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium
CID 70942857

Frequently Asked Questions

What is the IUPAC name of 1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate?
The IUPAC name of 1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate (CID 159098099) is 1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate.
What is the SMILES notation for 1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate?
The canonical SMILES for 1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate is CCCCCN1C(=CC=CC2=[N+](CCCCC)c3ccccc3C23CCCCC3)C2(CCCCC2)c2ccccc21.CCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCC)Oc2ccccc21.CCN1/C(=C\C=C\C2=[N+](CC)c3ccccc3C23CCCCC3)C2(CCCCC2)c2ccccc21.CN1/C(=C\C=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Br-].[I-].[I-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate?
The InChIKey is GRQFRVGUIGQBRQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C39H53N2.C35H35N2.C33H41N2.C27H33N2O2.BrH.ClHO4.2HI/c1-3-5-17-30-40-34-22-11-9-20-32(34)38(26-13-7-14-27-38)36(40)24-19-25-37-39(28-15-8-16-29-39)33-21-10-12-23-35(33)41(37)31-18-6-4-2;1-34(2)30(36(5)28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-7-9-19-31-35(3,4)33-27-17-13-11-15-25(27)21-23-29(33)37(31)6;1-3-34-28-18-9-7-16-26(28)32(22-11-5-12-23-32)30(34)20-15-21-31-33(24-13-6-14-25-33)27-17-8-10-19-29(27)35(31)4-2;1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27;;2-1(3,4)5;;/h9-12,19-25H,3-8,13-18,26-31H2,1-2H3;7-23H,1-6H3;7-10,15-21H,3-6,11-14,22-25H2,1-2H3;7-10,13-19H,3-6,11-12,20-21H2,1-2H3;1H;(H,2,3,4,5);2*1H/q4*+1;;;;/p-4.
What are the key properties of 1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate?
1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate has a molecular weight of 2349.98 g/mol, XLogP of 20.25, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1'-pentyl-2'-[3-(1'-pentylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;bromide;diiodide;perchlorate is sourced from PubChem (CID 159098099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).