N-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane

C51H39N3O — CID 145447663

IUPACN-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane
SMILESC.[H]/N=C(\N=C(/NCc1ccccc1)C1=CC=CCC=C1)c1ccccc1-c1cccc2oc3cc(-c4ccc5c6c(cccc46)-c4ccccc4-5)ccc3c12
InChIInChI=1S/C50H35N3O.CH4/c51-49(53-50(33-16-6-1-2-7-17-33)52-31-32-14-4-3-5-15-32)43-21-11-10-20-38(43)41-24-13-25-45-48(41)44-27-26-34(30-46(44)54-45)35-28-29-42-37-19-9-8-18-36(37)40-23-12-22-39(35)47(40)42;/h1,3-30H,2,31H2,(H2,51,52,53);1H4
InChIKeyNNWBVPWCRKLPKZ-UHFFFAOYSA-N
MW709.89 g/mol
LogP13.31
Rot. Bonds6

About N-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane

N-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane (PubChem CID 145447663) has the molecular formula C51H39N3O and a molecular weight of 709.89 g/mol. Its IUPAC name is N-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane.

Molecular Properties

Compound NameN-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane
PubChem CID145447663
Molecular FormulaC51H39N3O
Molecular Weight709.89 g/mol
Exact Mass709.31
IUPAC NameN-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane
SMILESC.[H]/N=C(\N=C(/NCc1ccccc1)C1=CC=CCC=C1)c1ccccc1-c1cccc2oc3cc(-c4ccc5c6c(cccc46)-c4ccccc4-5)ccc3c12
InChIInChI=1S/C50H35N3O.CH4/c51-49(53-50(33-16-6-1-2-7-17-33)52-31-32-14-4-3-5-15-32)43-21-11-10-20-38(43)41-24-13-25-45-48(41)44-27-26-34(30-46(44)54-45)35-28-29-42-37-19-9-8-18-36(37)40-23-12-22-39(35)47(40)42;/h1,3-30H,2,31H2,(H2,51,52,53);1H4
InChIKeyNNWBVPWCRKLPKZ-UHFFFAOYSA-N
XLogP13.31
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.89
LogP ≤ 513.31
H-Bond Donors ≤ 52
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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Related Compounds

2-cyclohepta-1,3,6-trien-1-yl-4-(8-fluoranthen-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 142515513
N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170229475
7-dibenzofuran-4-yl-1-fluoranthen-3-yldibenzofuran
CID 129100580
6-dibenzofuran-3-yl-1-fluoranthen-3-yldibenzofuran
CID 129100596
2-dibenzofuran-3-yl-4-fluoranthen-3-ylbenzenethiol
CID 143904910
methyl 2-dibenzofuran-1-yl-5-phenylbenzoate
CID 154647061
8-fluoranthen-3-yl-1-phenanthren-2-yldibenzofuran
CID 129100711
2-(7-fluoranthen-3-yldibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166741022
N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
7-dibenzothiophen-4-yl-1-fluoranthen-3-yldibenzofuran
CID 129100766
3-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzofuran
CID 155475477
2-[9-(2-dibenzofuran-1-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 176773441

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane?
The IUPAC name of N-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane (CID 145447663) is N-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane.
What is the SMILES notation for N-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane?
The canonical SMILES for N-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane is C.[H]/N=C(\N=C(/NCc1ccccc1)C1=CC=CCC=C1)c1ccccc1-c1cccc2oc3cc(-c4ccc5c6c(cccc46)-c4ccccc4-5)ccc3c12.
What is the InChIKey of N-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane?
The InChIKey is NNWBVPWCRKLPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3O.CH4/c51-49(53-50(33-16-6-1-2-7-17-33)52-31-32-14-4-3-5-15-32)43-21-11-10-20-38(43)41-24-13-25-45-48(41)44-27-26-34(30-46(44)54-45)35-28-29-42-37-19-9-8-18-36(37)40-23-12-22-39(35)47(40)42;/h1,3-30H,2,31H2,(H2,51,52,53);1H4.
What are the key properties of N-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane?
N-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane has a molecular weight of 709.89 g/mol, XLogP of 13.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[2-(7-fluoranthen-3-yldibenzofuran-1-yl)benzenecarboximidoyl]cyclohepta-1,3,6-triene-1-carboximidamide;methane is sourced from PubChem (CID 145447663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).