N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide

C43H31N3O — CID 167008222

IUPACN'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide
SMILESC=N/C(=N/C(=N/Cc1ccccc1)c1ccc2c(ccc3ccccc32)c1)c1cccc2oc3ccc(C4=CCC=CC=C4)cc3c12
InChIInChI=1S/C43H31N3O/c1-44-43(37-18-11-19-40-41(37)38-27-32(23-25-39(38)47-40)30-14-7-2-3-8-15-30)46-42(45-28-29-12-5-4-6-13-29)34-22-24-36-33(26-34)21-20-31-16-9-10-17-35(31)36/h2-7,9-27H,1,8,28H2/b45-42+,46-43+
InChIKeyFUHFPGCALQYUNW-WAZLLKRFSA-N
MW605.74 g/mol
LogP10.89
Rot. Bonds5

About N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide

N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide (PubChem CID 167008222) has the molecular formula C43H31N3O and a molecular weight of 605.74 g/mol. Its IUPAC name is N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide.

Molecular Properties

Compound NameN'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide
PubChem CID167008222
Molecular FormulaC43H31N3O
Molecular Weight605.74 g/mol
Exact Mass605.25
IUPAC NameN'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide
SMILESC=N/C(=N/C(=N/Cc1ccccc1)c1ccc2c(ccc3ccccc32)c1)c1cccc2oc3ccc(C4=CCC=CC=C4)cc3c12
InChIInChI=1S/C43H31N3O/c1-44-43(37-18-11-19-40-41(37)38-27-32(23-25-39(38)47-40)30-14-7-2-3-8-15-30)46-42(45-28-29-12-5-4-6-13-29)34-22-24-36-33(26-34)21-20-31-16-9-10-17-35(31)36/h2-7,9-27H,1,8,28H2/b45-42+,46-43+
InChIKeyFUHFPGCALQYUNW-WAZLLKRFSA-N
XLogP10.89
TPSA50.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 510.89
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-8-phenanthren-2-yldibenzofuran-1-carboximidamide
CID 170423152
N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide
CID 170423799
N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide
CID 170423774
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide
CID 170423096
N'-(N-benzyl-C-phenylcarbonimidoyl)-8-[4-(N-(4-dibenzofuran-4-ylphenyl)-4-phenylanilino)phenyl]-N-methylidenedibenzofuran-1-carboximidamide
CID 142427293
N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170229475
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170423493
N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide
CID 167144365
N'-[(4-dibenzofuran-1-ylnaphthalen-2-yl)methyl]-N-[(methylideneamino)-phenylmethylidene]naphthalene-2-carboximidamide
CID 170424013
N'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
N-[(methylideneamino)-[3-[3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)phenyl]phenyl]methylidene]-N'-(naphthalen-1-ylmethyl)naphthalene-1-carboximidamide
CID 142293865
N-methylidene-N'-[C-phenyl-N-[(8-phenylnaphtho[1,2-b][1]benzofuran-5-yl)methyl]carbonimidoyl]chrysene-2-carboximidamide
CID 167143559

Frequently Asked Questions

What is the IUPAC name of N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide?
The IUPAC name of N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide (CID 167008222) is N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide.
What is the SMILES notation for N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide?
The canonical SMILES for N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide is C=N/C(=N/C(=N/Cc1ccccc1)c1ccc2c(ccc3ccccc32)c1)c1cccc2oc3ccc(C4=CCC=CC=C4)cc3c12.
What is the InChIKey of N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide?
The InChIKey is FUHFPGCALQYUNW-WAZLLKRFSA-N. The full InChI is InChI=1S/C43H31N3O/c1-44-43(37-18-11-19-40-41(37)38-27-32(23-25-39(38)47-40)30-14-7-2-3-8-15-30)46-42(45-28-29-12-5-4-6-13-29)34-22-24-36-33(26-34)21-20-31-16-9-10-17-35(31)36/h2-7,9-27H,1,8,28H2/b45-42+,46-43+.
What are the key properties of N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide?
N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide has a molecular weight of 605.74 g/mol, XLogP of 10.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide is sourced from PubChem (CID 167008222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).