N-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide

C54H39N3O — CID 167144272

IUPACN-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide
SMILESC=NC(N/C(=N/Cc1cccc(-c2ccccc2)c1)c1ccc2cc(-c3ccccc3)ccc2c1)c1ccc2oc3cc(-c4ccccc4)c4ccccc4c3c2c1
InChIInChI=1S/C54H39N3O/c1-55-53(45-28-29-50-49(33-45)52-47-23-12-11-22-46(47)48(34-51(52)58-50)39-19-9-4-10-20-39)57-54(56-35-36-14-13-21-40(30-36)37-15-5-2-6-16-37)44-27-26-42-31-41(24-25-43(42)32-44)38-17-7-3-8-18-38/h2-34,53H,1,35H2,(H,56,57)
InChIKeyUAUQDVBQSGWSHK-UHFFFAOYSA-N
MW745.93 g/mol
LogP13.83
Rot. Bonds9

About N-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide

N-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide (PubChem CID 167144272) has the molecular formula C54H39N3O and a molecular weight of 745.93 g/mol. Its IUPAC name is N-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide.

Molecular Properties

Compound NameN-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide
PubChem CID167144272
Molecular FormulaC54H39N3O
Molecular Weight745.93 g/mol
Exact Mass745.31
IUPAC NameN-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide
SMILESC=NC(N/C(=N/Cc1cccc(-c2ccccc2)c1)c1ccc2cc(-c3ccccc3)ccc2c1)c1ccc2oc3cc(-c4ccccc4)c4ccccc4c3c2c1
InChIInChI=1S/C54H39N3O/c1-55-53(45-28-29-50-49(33-45)52-47-23-12-11-22-46(47)48(34-51(52)58-50)39-19-9-4-10-20-39)57-54(56-35-36-14-13-21-40(30-36)37-15-5-2-6-16-37)44-27-26-42-31-41(24-25-43(42)32-44)38-17-7-3-8-18-38/h2-34,53H,1,35H2,(H,56,57)
InChIKeyUAUQDVBQSGWSHK-UHFFFAOYSA-N
XLogP13.83
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.93
LogP ≤ 513.83
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'}

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Related Compounds

N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide
CID 167144365
N'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide
CID 144914640
2-naphthalen-2-yl-4-[10-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzofuran-5-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 164707567
2-naphthalen-2-yl-4-(6-phenylnaphthalen-2-yl)-6-(10-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-1,3,5-triazine
CID 167402770
N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide
CID 170423799
10-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)propyl]-5-naphthalen-2-ylnaphtho[2,1-b][1]benzofuran
CID 170301738
2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran
CID 58569882
2-(10-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 167143797
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-8-phenanthren-2-yldibenzofuran-1-carboximidamide
CID 170423152
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide
CID 170423096
N-(6-phenylnaphthalen-2-yl)naphtho[2,1-b][1]benzofuran-10-amine
CID 118616145
N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174309497

Frequently Asked Questions

What is the IUPAC name of N-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide?
The IUPAC name of N-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide (CID 167144272) is N-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide.
What is the SMILES notation for N-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide?
The canonical SMILES for N-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide is C=NC(N/C(=N/Cc1cccc(-c2ccccc2)c1)c1ccc2cc(-c3ccccc3)ccc2c1)c1ccc2oc3cc(-c4ccccc4)c4ccccc4c3c2c1.
What is the InChIKey of N-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide?
The InChIKey is UAUQDVBQSGWSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3O/c1-55-53(45-28-29-50-49(33-45)52-47-23-12-11-22-46(47)48(34-51(52)58-50)39-19-9-4-10-20-39)57-54(56-35-36-14-13-21-40(30-36)37-15-5-2-6-16-37)44-27-26-42-31-41(24-25-43(42)32-44)38-17-7-3-8-18-38/h2-34,53H,1,35H2,(H,56,57).
What are the key properties of N-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide?
N-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide has a molecular weight of 745.93 g/mol, XLogP of 13.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(methylideneamino)-(5-phenylnaphtho[2,1-b][1]benzofuran-10-yl)methyl]-6-phenyl-N'-[(3-phenylphenyl)methyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 167144272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).