N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide

C47H31N3O — CID 155112429

IUPACN'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide
SMILESC=C(/N=C(/N=C(\N)c1cccc2c1oc1c3c(ccc12)C1(c2ccccc2-c2ccccc21)c1ccccc1-3)c1ccccc1)c1ccccc1
InChIInChI=1S/C47H31N3O/c1-29(30-15-4-2-5-16-30)49-46(31-17-6-3-7-18-31)50-45(48)37-23-14-22-34-35-27-28-41-42(44(35)51-43(34)37)36-21-10-13-26-40(36)47(41)38-24-11-8-19-32(38)33-20-9-12-25-39(33)47/h2-28H,1H2,(H2,48,49,50)
InChIKeyMEQAJZOEYSQSOZ-UHFFFAOYSA-N
MW653.79 g/mol
LogP10.75
Rot. Bonds4

About N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide

N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide (PubChem CID 155112429) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide.

Molecular Properties

Compound NameN'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide
PubChem CID155112429
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC NameN'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide
SMILESC=C(/N=C(/N=C(\N)c1cccc2c1oc1c3c(ccc12)C1(c2ccccc2-c2ccccc21)c1ccccc1-3)c1ccccc1)c1ccccc1
InChIInChI=1S/C47H31N3O/c1-29(30-15-4-2-5-16-30)49-46(31-17-6-3-7-18-31)50-45(48)37-23-14-22-34-35-27-28-41-42(44(35)51-43(34)37)36-21-10-13-26-40(36)47(41)38-24-11-8-19-32(38)33-20-9-12-25-39(33)47/h2-28H,1H2,(H2,48,49,50)
InChIKeyMEQAJZOEYSQSOZ-UHFFFAOYSA-N
XLogP10.75
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 510.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide
CID 156646981
1-(9,9-diphenylfluoren-4-yl)-N-(1-phenylethenyl)ethanimine
CID 178165620
(9,9-dimethylfluoren-2-yl)-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylmethanone
CID 122627133
4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide
CID 163992716
N-(9,9'-spirobi[fluorene]-4-yl)-N-tetraphenylen-1-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-amine
CID 134524868
2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine
CID 122627082
N'-(1-phenylethenyl)-N-[1-[2-phenyl-3-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]ethylidene]benzenecarboximidamide
CID 174328011
1-(4-chlorophenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]
CID 130379579
N-[9-(2-methylphenyl)-9-phenylfluoren-4-yl]-N-(9,9'-spirobi[fluorene]-4-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-amine
CID 121444459
CID 147342280
CID 147342280
7,7-diphenyl-N-(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-1-amine
CID 118487061
1-(4-carbazol-9-ylphenyl)-N-(1-phenylethenyl)ethanimine;9,9-diphenyl-4-prop-1-en-2-ylfluorene
CID 145237212

Frequently Asked Questions

What is the IUPAC name of N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide?
The IUPAC name of N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide (CID 155112429) is N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide.
What is the SMILES notation for N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide?
The canonical SMILES for N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide is C=C(/N=C(/N=C(\N)c1cccc2c1oc1c3c(ccc12)C1(c2ccccc2-c2ccccc21)c1ccccc1-3)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide?
The InChIKey is MEQAJZOEYSQSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c1-29(30-15-4-2-5-16-30)49-46(31-17-6-3-7-18-31)50-45(48)37-23-14-22-34-35-27-28-41-42(44(35)51-43(34)37)36-21-10-13-26-40(36)47(41)38-24-11-8-19-32(38)33-20-9-12-25-39(33)47/h2-28H,1H2,(H2,48,49,50).
What are the key properties of N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide?
N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide has a molecular weight of 653.79 g/mol, XLogP of 10.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-carboximidamide is sourced from PubChem (CID 155112429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).