N-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine

C51H43N3 — CID 166990801

IUPACN-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine
SMILESC=C/C=C(\C=C/C)c1cccc(-c2nc3ccccc3n2/C(C)=N/C(=C)c2ccc3c(c2)C2(C4=C(CCC=C4)c4ccc(CC)cc42)c2ccccc2-3)c1
InChIInChI=1S/C51H43N3/c1-6-16-36(17-7-2)38-18-15-19-39(31-38)50-53-48-24-13-14-25-49(48)54(50)34(5)52-33(4)37-27-29-43-41-21-10-12-23-45(41)51(47(43)32-37)44-22-11-9-20-40(44)42-28-26-35(8-3)30-46(42)51/h6-7,10-19,21-32H,1,4,8-9,20H2,2-3,5H3/b17-7-,36-16+,52-34+
InChIKeyVVDZUBMTNDTPGM-BLCXNPOESA-N
MW697.93 g/mol
LogP12.78
Rot. Bonds7

About N-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine

N-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine (PubChem CID 166990801) has the molecular formula C51H43N3 and a molecular weight of 697.93 g/mol. Its IUPAC name is N-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine.

Molecular Properties

Compound NameN-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine
PubChem CID166990801
Molecular FormulaC51H43N3
Molecular Weight697.93 g/mol
Exact Mass697.35
IUPAC NameN-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine
SMILESC=C/C=C(\C=C/C)c1cccc(-c2nc3ccccc3n2/C(C)=N/C(=C)c2ccc3c(c2)C2(C4=C(CCC=C4)c4ccc(CC)cc42)c2ccccc2-3)c1
InChIInChI=1S/C51H43N3/c1-6-16-36(17-7-2)38-18-15-19-39(31-38)50-53-48-24-13-14-25-49(48)54(50)34(5)52-33(4)37-27-29-43-41-21-10-12-23-45(41)51(47(43)32-37)44-22-11-9-20-40(44)42-28-26-35(8-3)30-46(42)51/h6-7,10-19,21-32H,1,4,8-9,20H2,2-3,5H3/b17-7-,36-16+,52-34+
InChIKeyVVDZUBMTNDTPGM-BLCXNPOESA-N
XLogP12.78
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.93
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-N-methylidene-2'-prop-1-en-2-ylspiro[5,6-dihydrofluorene-9,9'-fluorene]-2-carboximidamide
CID 166990759
N-[1-[2-[3-(2-ethylbenzimidazol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]ethylidene]-3-phenyl-N'-[1-(3-phenylphenyl)ethenyl]benzenecarboximidamide
CID 145003113
[7'-(9,9'-spirobi[fluorene]-2-carbonyl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 88890935
1-ethyl-3-[(3E,5E)-hepta-1,3,5-trien-4-yl]benzene
CID 145212494
N'-[1-(9,9-dimethylfluoren-2-yl)ethenyl]-N-methylidenespiro[7,8-dihydrofluorene-9,9'-fluorene]-4-carboximidamide;2-ethylnaphthalene
CID 142356477
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylbenzimidazole
CID 134447803
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 144979795
2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
CID 145421665
2-N',7-N'-bis(3,4-diethylphenyl)-2-N',7-N'-bis(3,4-dimethylphenyl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2',7'-diamine
CID 143938080
18,18-dimethyl-15-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5(10),6,12,17(25),19,21,23,26-undecaene
CID 147957827
9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-9-phenylfluorene
CID 163640808
9,9-dimethyl-10-naphthalen-1-yl-2-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylacridine
CID 90087290

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine?
The IUPAC name of N-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine (CID 166990801) is N-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine.
What is the SMILES notation for N-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine?
The canonical SMILES for N-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine is C=C/C=C(\C=C/C)c1cccc(-c2nc3ccccc3n2/C(C)=N/C(=C)c2ccc3c(c2)C2(C4=C(CCC=C4)c4ccc(CC)cc42)c2ccccc2-3)c1.
What is the InChIKey of N-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine?
The InChIKey is VVDZUBMTNDTPGM-BLCXNPOESA-N. The full InChI is InChI=1S/C51H43N3/c1-6-16-36(17-7-2)38-18-15-19-39(31-38)50-53-48-24-13-14-25-49(48)54(50)34(5)52-33(4)37-27-29-43-41-21-10-12-23-45(41)51(47(43)32-37)44-22-11-9-20-40(44)42-28-26-35(8-3)30-46(42)51/h6-7,10-19,21-32H,1,4,8-9,20H2,2-3,5H3/b17-7-,36-16+,52-34+.
What are the key properties of N-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine?
N-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine has a molecular weight of 697.93 g/mol, XLogP of 12.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine is sourced from PubChem (CID 166990801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).