N'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide

C44H34N2O2 — CID 126729284

IUPACN'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\C(=C/Cc1ccc(-c2ccc3c(c2)Oc2c(ccc4c2oc2ccccc24)C3(C)C)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H34N2O2/c1-44(2)36-25-23-33(28-40(36)48-42-37(44)26-24-35-34-16-10-11-17-39(34)47-41(35)42)30-21-18-29(19-22-30)20-27-38(31-12-6-4-7-13-31)46-43(45-3)32-14-8-5-9-15-32/h4-19,21-28H,3,20H2,1-2H3/b38-27-,46-43-
InChIKeyYVXWNNUTNJITQB-LICIKZFUSA-N
MW622.77 g/mol
LogP11.42
Rot. Bonds6

About N'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide

N'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide (PubChem CID 126729284) has the molecular formula C44H34N2O2 and a molecular weight of 622.77 g/mol. Its IUPAC name is N'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide.

Molecular Properties

Compound NameN'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide
PubChem CID126729284
Molecular FormulaC44H34N2O2
Molecular Weight622.77 g/mol
Exact Mass622.26
IUPAC NameN'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide
SMILESC=N/C(=N\C(=C/Cc1ccc(-c2ccc3c(c2)Oc2c(ccc4c2oc2ccccc24)C3(C)C)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H34N2O2/c1-44(2)36-25-23-33(28-40(36)48-42-37(44)26-24-35-34-16-10-11-17-39(34)47-41(35)42)30-21-18-29(19-22-30)20-27-38(31-12-6-4-7-13-31)46-43(45-3)32-14-8-5-9-15-32/h4-19,21-28H,3,20H2,1-2H3/b38-27-,46-43-
InChIKeyYVXWNNUTNJITQB-LICIKZFUSA-N
XLogP11.42
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 511.42
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'}

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Related Compounds

7,7-dimethyl-N'-[C-(2-methylphenyl)-N-[(E)-1-phenylprop-1-enyl]carbonimidoyl]-[1]benzofuro[3,2-c]xanthene-10-carboximidamide
CID 144964159
4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)-2,6-diphenylpyrimidine
CID 126729223
N'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine
CID 126729058
10-(10-cyclohexa-1,5-dien-1-ylanthracen-9-yl)-7,7-dimethyl-[1]benzofuro[3,2-c]xanthene
CID 126728934
3-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylxanthene
CID 177297955
(Z)-N-[[3-[4-(9,9-dimethylxanthen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]methyl]-N'-methylidene-3-phenyl-1-(3-phenylphenyl)prop-2-ene-1,3-diimine
CID 174266519
3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole
CID 138510116
N-methylidene-N'-[C-phenyl-N-[(8-phenylnaphtho[1,2-b][1]benzofuran-5-yl)methyl]carbonimidoyl]chrysene-2-carboximidamide
CID 167143559
2-dibenzofuran-3-yl-4-[6-(9,9-dimethylxanthen-3-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 165382201
N'-[N-[[3-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 170136856
N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane
CID 143905949

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide?
The IUPAC name of N'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide (CID 126729284) is N'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide.
What is the SMILES notation for N'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide?
The canonical SMILES for N'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide is C=N/C(=N\C(=C/Cc1ccc(-c2ccc3c(c2)Oc2c(ccc4c2oc2ccccc24)C3(C)C)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide?
The InChIKey is YVXWNNUTNJITQB-LICIKZFUSA-N. The full InChI is InChI=1S/C44H34N2O2/c1-44(2)36-25-23-33(28-40(36)48-42-37(44)26-24-35-34-16-10-11-17-39(34)47-41(35)42)30-21-18-29(19-22-30)20-27-38(31-12-6-4-7-13-31)46-43(45-3)32-14-8-5-9-15-32/h4-19,21-28H,3,20H2,1-2H3/b38-27-,46-43-.
What are the key properties of N'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide?
N'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide has a molecular weight of 622.77 g/mol, XLogP of 11.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-3-[4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)phenyl]-1-phenylprop-1-enyl]-N-methylidenebenzenecarboximidamide is sourced from PubChem (CID 126729284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).