2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole

C53H39N4+ — CID 6215782

IUPAC2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole
SMILESC(/C=C/C=C/C=C/c1n(-c2ccccc2)c2cc3ccccc3cc2[n+]1-c1ccccc1)=C1N(c2ccccc2)c2cc3ccccc3cc2N1c1ccccc1
InChIInChI=1S/C53H39N4/c1(2-16-34-52-54(44-26-8-4-9-27-44)48-36-40-22-18-19-23-41(40)37-49(48)55(52)45-28-10-5-11-29-45)3-17-35-53-56(46-30-12-6-13-31-46)50-38-42-24-20-21-25-43(42)39-51(50)57(53)47-32-14-7-15-33-47/h1-39H/q+1
InChIKeyALLIFZOAQYJJLQ-UHFFFAOYSA-N
MW731.92 g/mol
LogP13.17
Rot. Bonds8

About 2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole

2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole (PubChem CID 6215782) has the molecular formula C53H39N4+ and a molecular weight of 731.92 g/mol. Its IUPAC name is 2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole.

Molecular Properties

Compound Name2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole
PubChem CID6215782
Molecular FormulaC53H39N4+
Molecular Weight731.92 g/mol
Exact Mass731.32
IUPAC Name2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole
SMILESC(/C=C/C=C/C=C/c1n(-c2ccccc2)c2cc3ccccc3cc2[n+]1-c1ccccc1)=C1N(c2ccccc2)c2cc3ccccc3cc2N1c1ccccc1
InChIInChI=1S/C53H39N4/c1(2-16-34-52-54(44-26-8-4-9-27-44)48-36-40-22-18-19-23-41(40)37-49(48)55(52)45-28-10-5-11-29-45)3-17-35-53-56(46-30-12-6-13-31-46)50-38-42-24-20-21-25-43(42)39-51(50)57(53)47-32-14-7-15-33-47/h1-39H/q+1
InChIKeyALLIFZOAQYJJLQ-UHFFFAOYSA-N
XLogP13.17
TPSA15.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.92
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide
CID 126476200
2-[2-(1,3-diphenylbenzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione
CID 160937263
2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole
CID 20669565
2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
CID 88893014
2-[3-ethyl-2-[(Z,3Z)-3-(3-ethyl-1-phenyl-5-quinolin-2-ylbenzimidazol-2-ylidene)prop-1-enyl]-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
CID 136568635
2-[3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-carboxylic acid
CID 4117651
2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate
CID 42917136
2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene
CID 20767416
1,2,3-triphenylbenzo[f]indole
CID 102138150
3,24-diphenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122464954
2-(6-phenylhexa-1,3,5-trienyl)naphthalene
CID 2818391
2-[(2E)-2-(9,9-dimethyl-1,3-diphenylindeno[1,2-f]benzimidazol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione
CID 158644763

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole?
The IUPAC name of 2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole (CID 6215782) is 2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole.
What is the SMILES notation for 2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole?
The canonical SMILES for 2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole is C(/C=C/C=C/C=C/c1n(-c2ccccc2)c2cc3ccccc3cc2[n+]1-c1ccccc1)=C1N(c2ccccc2)c2cc3ccccc3cc2N1c1ccccc1.
What is the InChIKey of 2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole?
The InChIKey is ALLIFZOAQYJJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N4/c1(2-16-34-52-54(44-26-8-4-9-27-44)48-36-40-22-18-19-23-41(40)37-49(48)55(52)45-28-10-5-11-29-45)3-17-35-53-56(46-30-12-6-13-31-46)50-38-42-24-20-21-25-43(42)39-51(50)57(53)47-32-14-7-15-33-47/h1-39H/q+1.
What are the key properties of 2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole?
2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole has a molecular weight of 731.92 g/mol, XLogP of 13.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole is sourced from PubChem (CID 6215782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).