N-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide

C57H56N6 — CID 174298910

IUPACN-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide
SMILESC=C(/N=C(/N=C(/N)C1=CCCC=C1c1cccc2c1-c1ccccc1C21CCCCC1)c1ccccc1)c1cc(C(C)/N=C(\N=C(/N)C2=CCCC=C2)c2ccccc2)ccc1C
InChIInChI=1S/C57H56N6/c1-38-33-34-44(39(2)60-55(42-23-10-5-11-24-42)62-53(58)41-21-8-4-9-22-41)37-49(38)40(3)61-56(43-25-12-6-13-26-43)63-54(59)47-28-15-14-27-45(47)46-30-20-32-51-52(46)48-29-16-17-31-50(48)57(51)35-18-7-19-36-57/h5-6,8,10-13,16-17,20-34,37,39H,3-4,7,9,14-15,18-19,35-36H2,1-2H3,(H2,58,60,62)(H2,59,61,63)
InChIKeyKMZBSTISPGOSMC-UHFFFAOYSA-N
MW825.12 g/mol
LogP12.95
Rot. Bonds9

About N-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide

N-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide (PubChem CID 174298910) has the molecular formula C57H56N6 and a molecular weight of 825.12 g/mol. Its IUPAC name is N-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide
PubChem CID174298910
Molecular FormulaC57H56N6
Molecular Weight825.12 g/mol
Exact Mass824.46
IUPAC NameN-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide
SMILESC=C(/N=C(/N=C(/N)C1=CCCC=C1c1cccc2c1-c1ccccc1C21CCCCC1)c1ccccc1)c1cc(C(C)/N=C(\N=C(/N)C2=CCCC=C2)c2ccccc2)ccc1C
InChIInChI=1S/C57H56N6/c1-38-33-34-44(39(2)60-55(42-23-10-5-11-24-42)62-53(58)41-21-8-4-9-22-41)37-49(38)40(3)61-56(43-25-12-6-13-26-43)63-54(59)47-28-15-14-27-45(47)46-30-20-32-51-52(46)48-29-16-17-31-50(48)57(51)35-18-7-19-36-57/h5-6,8,10-13,16-17,20-34,37,39H,3-4,7,9,14-15,18-19,35-36H2,1-2H3,(H2,58,60,62)(H2,59,61,63)
InChIKeyKMZBSTISPGOSMC-UHFFFAOYSA-N
XLogP12.95
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.12
LogP ≤ 512.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide with MolForge

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Related Compounds

N'-[(Z)-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]-9,9'-spirobi[fluorene]-2-carboximidamide
CID 89495787
5'-fluoro-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-carboximidamide
CID 134259738
6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine
CID 135247065
2-[7-(9,9-Difluorofluoren-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,4-dihydropyrimidine
CID 135247128
2-[7-(9,9-Difluorofluoren-2-yl)naphthalen-2-yl]-6-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine
CID 135247147
6-[4-(9,9-Difluorofluoren-2-yl)phenyl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247165
2-[4-[9,9-difluoro-6-[4-(1-methyl-4,6-diphenyl-2H-pyridin-2-yl)phenyl]fluoren-3-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 135247184
6-[4-(9,9-Difluorofluoren-2-yl)naphthalen-1-yl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247245
6-(9,9-difluorofluoren-2-yl)-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-2-phenyl-1,4-dihydropyrimidine
CID 135247246
6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine
CID 145277039
6-[7-(1,5-dimethyl-2,6-diphenyl-5,6-dihydro-4H-pyrimidin-4-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine
CID 145277064
2-[4-(9,9-Difluorofluoren-2-yl)phenyl]-5-methyl-4,6-diphenyl-4,5-dihydropyrimidine
CID 145277082

Frequently Asked Questions

What is the IUPAC name of N-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide?
The IUPAC name of N-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide (CID 174298910) is N-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide.
What is the SMILES notation for N-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide?
The canonical SMILES for N-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide is C=C(/N=C(/N=C(/N)C1=CCCC=C1c1cccc2c1-c1ccccc1C21CCCCC1)c1ccccc1)c1cc(C(C)/N=C(\N=C(/N)C2=CCCC=C2)c2ccccc2)ccc1C.
What is the InChIKey of N-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide?
The InChIKey is KMZBSTISPGOSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56N6/c1-38-33-34-44(39(2)60-55(42-23-10-5-11-24-42)62-53(58)41-21-8-4-9-22-41)37-49(38)40(3)61-56(43-25-12-6-13-26-43)63-54(59)47-28-15-14-27-45(47)46-30-20-32-51-52(46)48-29-16-17-31-50(48)57(51)35-18-7-19-36-57/h5-6,8,10-13,16-17,20-34,37,39H,3-4,7,9,14-15,18-19,35-36H2,1-2H3,(H2,58,60,62)(H2,59,61,63).
What are the key properties of N-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide?
N-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide has a molecular weight of 825.12 g/mol, XLogP of 12.95, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(cyclohexa-1,5-dien-1-yl)methylidene]-N'-[1-[3-[1-[[[[amino-(6-spiro[cyclohexane-1,9'-fluorene]-4'-ylcyclohexa-1,5-dien-1-yl)methylidene]amino]-phenylmethylidene]amino]ethenyl]-4-methylphenyl]ethyl]benzenecarboximidamide is sourced from PubChem (CID 174298910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).