[6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine

C54H47N — CID 142480316

IUPAC[6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine
SMILES[H]/N=C\c1cccc2c1-c1cc(C(/C=C\CC3=CC=C(c4cccc(C5=CCCC=C5)c4)CC3)=C/C=C)ccc1C21c2ccccc2C(C)(C)c2ccccc21
InChIInChI=1S/C54H47N/c1-4-15-38(19-12-16-37-28-30-40(31-29-37)42-21-13-20-41(34-42)39-17-6-5-7-18-39)43-32-33-46-45(35-43)52-44(36-55)22-14-27-51(52)54(46)49-25-10-8-23-47(49)53(2,3)48-24-9-11-26-50(48)54/h4,6,8-15,17-28,30,32-36,55H,1,5,7,16,29,31H2,2-3H3/b19-12-,38-15+,55-36-
InChIKeyKQFXLJPSCAKIBJ-JQXUTOEMSA-N
MW709.98 g/mol
LogP13.74
Rot. Bonds8

About [6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine

[6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine (PubChem CID 142480316) has the molecular formula C54H47N and a molecular weight of 709.98 g/mol. Its IUPAC name is [6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine.

Molecular Properties

Compound Name[6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine
PubChem CID142480316
Molecular FormulaC54H47N
Molecular Weight709.98 g/mol
Exact Mass709.37
IUPAC Name[6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine
SMILES[H]/N=C\c1cccc2c1-c1cc(C(/C=C\CC3=CC=C(c4cccc(C5=CCCC=C5)c4)CC3)=C/C=C)ccc1C21c2ccccc2C(C)(C)c2ccccc21
InChIInChI=1S/C54H47N/c1-4-15-38(19-12-16-37-28-30-40(31-29-37)42-21-13-20-41(34-42)39-17-6-5-7-18-39)43-32-33-46-45(35-43)52-44(36-55)22-14-27-51(52)54(46)49-25-10-8-23-47(49)53(2,3)48-24-9-11-26-50(48)54/h4,6,8-15,17-28,30,32-36,55H,1,5,7,16,29,31H2,2-3H3/b19-12-,38-15+,55-36-
InChIKeyKQFXLJPSCAKIBJ-JQXUTOEMSA-N
XLogP13.74
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.98
LogP ≤ 513.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine with MolForge

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Related Compounds

[9,9-dimethyl-6'-[4-(3-phenylcyclohexa-1,3-dien-1-yl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]methanimine
CID 142480301
1-[9,9-dimethyl-6'-(3-phenylcyclohexa-1,3-dien-1-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-N-[(Z)-1,3-diphenylprop-1-enyl]methanimine
CID 142480326
2-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hepta-2,4,6-trienyl]-9,9-dimethyl-7-phenylfluorene
CID 145474559
2-cyclohexa-1,5-dien-1-yl-6-(9,9-dimethyl-6'-naphthalen-1-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenylpyridine
CID 155475729
4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 146247654
1-cyclohexa-1,5-dien-1-yl-3-[(3Z)-hexa-1,3,5-trien-2-yl]benzene
CID 143808839
N-benzylmethanimine;3-N'-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]-1-benzothiophen-3-yl]-9,9-dimethyl-5-N'-methylidenespiro[anthracene-10,9'-fluorene]-3',5'-dicarboximidamide;toluene
CID 142480269
N-(5-cyclohexa-1,5-dien-1-yl-2-phenylphenyl)-N,9,9-trimethylfluoren-2-amine
CID 145303021
2-cyclohexa-1,5-dien-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 172612946
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[3-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 166902740
cyclohexa-1,5-dien-1-ylbenzene;9,9-diethyl-2-methyl-7-[(2Z,4E)-4-phenylhexa-2,4-dienyl]fluorene;[(1Z,3Z)-hexa-1,3,5-trienyl]benzene
CID 144827397
2-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 71108881

Frequently Asked Questions

What is the IUPAC name of [6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine?
The IUPAC name of [6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine (CID 142480316) is [6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine.
What is the SMILES notation for [6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine?
The canonical SMILES for [6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine is [H]/N=C\c1cccc2c1-c1cc(C(/C=C\CC3=CC=C(c4cccc(C5=CCCC=C5)c4)CC3)=C/C=C)ccc1C21c2ccccc2C(C)(C)c2ccccc21.
What is the InChIKey of [6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine?
The InChIKey is KQFXLJPSCAKIBJ-JQXUTOEMSA-N. The full InChI is InChI=1S/C54H47N/c1-4-15-38(19-12-16-37-28-30-40(31-29-37)42-21-13-20-41(34-42)39-17-6-5-7-18-39)43-32-33-46-45(35-43)52-44(36-55)22-14-27-51(52)54(46)49-25-10-8-23-47(49)53(2,3)48-24-9-11-26-50(48)54/h4,6,8-15,17-28,30,32-36,55H,1,5,7,16,29,31H2,2-3H3/b19-12-,38-15+,55-36-.
What are the key properties of [6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine?
[6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine has a molecular weight of 709.98 g/mol, XLogP of 13.74, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-[(3E,5Z)-7-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)cyclohexa-1,3-dien-1-yl]hepta-1,3,5-trien-4-yl]-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]methanimine is sourced from PubChem (CID 142480316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).