N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide

C46H38N4 — CID 144775645

IUPACN'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide
SMILESC=Cc1cc(-c2cc(/C(N=C)=N/C(=N/Cc3ccccc3)c3ccccc3)cc(-c3ccc4ccncc4c3)c2)c(/C=C\C)c(C=C)c1C=C
InChIInChI=1S/C46H38N4/c1-6-16-43-42(9-4)41(8-3)33(7-2)29-44(43)38-26-37(36-22-21-34-23-24-48-31-40(34)25-36)27-39(28-38)45(47-5)50-46(35-19-14-11-15-20-35)49-30-32-17-12-10-13-18-32/h6-29,31H,2-5,30H2,1H3/b16-6-,49-46+,50-45-
InChIKeyQRXHGMAODCLVTG-RQXHGEFRSA-N
MW646.84 g/mol
LogP11.63
Rot. Bonds10

About N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide

N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide (PubChem CID 144775645) has the molecular formula C46H38N4 and a molecular weight of 646.84 g/mol. Its IUPAC name is N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide
PubChem CID144775645
Molecular FormulaC46H38N4
Molecular Weight646.84 g/mol
Exact Mass646.31
IUPAC NameN'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide
SMILESC=Cc1cc(-c2cc(/C(N=C)=N/C(=N/Cc3ccccc3)c3ccccc3)cc(-c3ccc4ccncc4c3)c2)c(/C=C\C)c(C=C)c1C=C
InChIInChI=1S/C46H38N4/c1-6-16-43-42(9-4)41(8-3)33(7-2)29-44(43)38-26-37(36-22-21-34-23-24-48-31-40(34)25-36)27-39(28-38)45(47-5)50-46(35-19-14-11-15-20-35)49-30-32-17-12-10-13-18-32/h6-29,31H,2-5,30H2,1H3/b16-6-,49-46+,50-45-
InChIKeyQRXHGMAODCLVTG-RQXHGEFRSA-N
XLogP11.63
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 511.63
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide?
The IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide (CID 144775645) is N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide.
What is the SMILES notation for N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide?
The canonical SMILES for N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide is C=Cc1cc(-c2cc(/C(N=C)=N/C(=N/Cc3ccccc3)c3ccccc3)cc(-c3ccc4ccncc4c3)c2)c(/C=C\C)c(C=C)c1C=C.
What is the InChIKey of N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide?
The InChIKey is QRXHGMAODCLVTG-RQXHGEFRSA-N. The full InChI is InChI=1S/C46H38N4/c1-6-16-43-42(9-4)41(8-3)33(7-2)29-44(43)38-26-37(36-22-21-34-23-24-48-31-40(34)25-36)27-39(28-38)45(47-5)50-46(35-19-14-11-15-20-35)49-30-32-17-12-10-13-18-32/h6-29,31H,2-5,30H2,1H3/b16-6-,49-46+,50-45-.
What are the key properties of N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide?
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide has a molecular weight of 646.84 g/mol, XLogP of 11.63, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-benzyl-C-phenylcarbonimidoyl)-3-isoquinolin-7-yl-N-methylidene-5-[3,4,5-tris(ethenyl)-2-[(Z)-prop-1-enyl]phenyl]benzenecarboximidamide is sourced from PubChem (CID 144775645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).