N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide

C55H42N4O — CID 153486807

IUPACN-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide
SMILESC=C/C=C\C(=C)/C(N)=N/C(=N\Cc1ccc2c(c1)Oc1cc(-c3cccc(-c4cccc5cccnc45)c3)ccc1C21c2ccccc2-c2ccccc21)C1=CCCC=C1
InChIInChI=1S/C55H42N4O/c1-3-4-15-36(2)53(56)59-54(39-16-6-5-7-17-39)58-35-37-27-29-48-50(32-37)60-51-34-41(40-19-12-20-42(33-40)43-24-13-18-38-21-14-31-57-52(38)43)28-30-49(51)55(48)46-25-10-8-22-44(46)45-23-9-11-26-47(45)55/h3-4,6,8-34H,1-2,5,7,35H2,(H2,56,58,59)/b15-4-
InChIKeyUOGQUZDYZVHSEE-TVPGTPATSA-N
MW774.97 g/mol
LogP12.87
Rot. Bonds8

About N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide

N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide (PubChem CID 153486807) has the molecular formula C55H42N4O and a molecular weight of 774.97 g/mol. Its IUPAC name is N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide.

Molecular Properties

Compound NameN-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide
PubChem CID153486807
Molecular FormulaC55H42N4O
Molecular Weight774.97 g/mol
Exact Mass774.34
IUPAC NameN-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide
SMILESC=C/C=C\C(=C)/C(N)=N/C(=N\Cc1ccc2c(c1)Oc1cc(-c3cccc(-c4cccc5cccnc45)c3)ccc1C21c2ccccc2-c2ccccc21)C1=CCCC=C1
InChIInChI=1S/C55H42N4O/c1-3-4-15-36(2)53(56)59-54(39-16-6-5-7-17-39)58-35-37-27-29-48-50(32-37)60-51-34-41(40-19-12-20-42(33-40)43-24-13-18-38-21-14-31-57-52(38)43)28-30-49(51)55(48)46-25-10-8-22-44(46)45-23-9-11-26-47(45)55/h3-4,6,8-34H,1-2,5,7,35H2,(H2,56,58,59)/b15-4-
InChIKeyUOGQUZDYZVHSEE-TVPGTPATSA-N
XLogP12.87
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 512.87
H-Bond Donors ≤ 51
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

8-[6-[4-(4a,8a-dihydronaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[2,3-dihydroxanthene-9,9'-fluorene]-3-yl]-5,6-dihydroquinoline;N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide;N-benzylidene-N'-[(2E,4Z)-6-[6-(5,6-dihydroquinolin-8-yl)spiro[6,7-dihydroxanthene-9,9'-fluorene]-3-yl]-2-methylhexa-2,4-dienimidoyl]benzenecarboximidamide;8-[6-[4-[(1E,3E)-4-cyclohexa-1,5-dien-1-ylhexa-1,3,5-trienyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9,9-diphenylxanthen-3-yl]quinoline;ethane;5-[6'-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
CID 157421815
8-[6'-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
CID 164793250
8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
CID 167178042
8-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 137388424
8-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]quinoline
CID 167177391
8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline
CID 146547799
8-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]quinoline;8-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3-yl]quinoline;8-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]quinoline
CID 164954461
8-[4-[6-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]quinoline
CID 146547263
3'-[3-(8-phenylnaphthalen-1-yl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 177299104
N-methylidene-N'-[[3-[2-[2-(3-phenylnaphthalen-2-yl)phenyl]phenyl]phenyl]methyl]cyclohexa-1,5-diene-1-carboximidamide
CID 174316786
8-[6'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-5,6-dihydroquinoline
CID 164793109
7-[6'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
CID 164793113

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide?
The IUPAC name of N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide (CID 153486807) is N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide.
What is the SMILES notation for N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide?
The canonical SMILES for N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide is C=C/C=C\C(=C)/C(N)=N/C(=N\Cc1ccc2c(c1)Oc1cc(-c3cccc(-c4cccc5cccnc45)c3)ccc1C21c2ccccc2-c2ccccc21)C1=CCCC=C1.
What is the InChIKey of N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide?
The InChIKey is UOGQUZDYZVHSEE-TVPGTPATSA-N. The full InChI is InChI=1S/C55H42N4O/c1-3-4-15-36(2)53(56)59-54(39-16-6-5-7-17-39)58-35-37-27-29-48-50(32-37)60-51-34-41(40-19-12-20-42(33-40)43-24-13-18-38-21-14-31-57-52(38)43)28-30-49(51)55(48)46-25-10-8-22-44(46)45-23-9-11-26-47(45)55/h3-4,6,8-34H,1-2,5,7,35H2,(H2,56,58,59)/b15-4-.
What are the key properties of N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide?
N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide has a molecular weight of 774.97 g/mol, XLogP of 12.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide is sourced from PubChem (CID 153486807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).