N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide

C47H39N3O — CID 176798493

IUPACN'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
SMILESCC1(C)c2ccccc2-c2ccc3c(ccc4ccc(C/N=C(\N=C(/N)c5ccc6c(c5)oc5ccccc56)c5ccccc5)cc43)c2C1(C)C
InChIInChI=1S/C47H39N3O/c1-46(2)40-16-10-8-14-34(40)38-25-24-33-37(43(38)47(46,3)4)23-20-30-19-18-29(26-39(30)33)28-49-45(31-12-6-5-7-13-31)50-44(48)32-21-22-36-35-15-9-11-17-41(35)51-42(36)27-32/h5-27H,28H2,1-4H3,(H2,48,49,50)
InChIKeyUHPGFPJWMVTGGW-UHFFFAOYSA-N
MW661.85 g/mol
LogP11.48
Rot. Bonds4

About N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide

N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide (PubChem CID 176798493) has the molecular formula C47H39N3O and a molecular weight of 661.85 g/mol. Its IUPAC name is N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide.

Molecular Properties

Compound NameN'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
PubChem CID176798493
Molecular FormulaC47H39N3O
Molecular Weight661.85 g/mol
Exact Mass661.31
IUPAC NameN'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
SMILESCC1(C)c2ccccc2-c2ccc3c(ccc4ccc(C/N=C(\N=C(/N)c5ccc6c(c5)oc5ccccc56)c5ccccc5)cc43)c2C1(C)C
InChIInChI=1S/C47H39N3O/c1-46(2)40-16-10-8-14-34(40)38-25-24-33-37(43(38)47(46,3)4)23-20-30-19-18-29(26-39(30)33)28-49-45(31-12-6-5-7-13-31)50-44(48)32-21-22-36-35-15-9-11-17-41(35)51-42(36)27-32/h5-27H,28H2,1-4H3,(H2,48,49,50)
InChIKeyUHPGFPJWMVTGGW-UHFFFAOYSA-N
XLogP11.48
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.85
LogP ≤ 511.48
H-Bond Donors ≤ 51
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-[amino-(4-phenylphenyl)methylidene]-N'-(dibenzofuran-3-ylmethyl)-4-methylbenzenecarboximidamide
CID 162363127
N'-[N-[[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-3-yl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 178110430
4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide
CID 145452740
N-[amino(phenyl)methylidene]-3-naphtho[1,2-b][1]benzofuran-4-yl-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 177112541
7-dibenzofuran-1-yl-N'-[N-(dibenzofuran-1-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-2-carboximidamide
CID 170243820
N'-[N-[[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]phenanthrene-2-carboximidamide
CID 139342105
2-dibenzofuran-3-yl-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-1-yl)-1,3,5-triazine
CID 163671940
N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 170135017
N'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
N'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide
CID 174266484
N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide
CID 156646981
2-phenyl-4-(4-phenylphenyl)-N'-[C-phenyl-N-[(4-phenylphenyl)methyl]carbonimidoyl]-[1]benzofuro[3,2-d]pyrimidine-7-carboximidamide
CID 170946791

Frequently Asked Questions

What is the IUPAC name of N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide?
The IUPAC name of N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide (CID 176798493) is N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide.
What is the SMILES notation for N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide?
The canonical SMILES for N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide is CC1(C)c2ccccc2-c2ccc3c(ccc4ccc(C/N=C(\N=C(/N)c5ccc6c(c5)oc5ccccc56)c5ccccc5)cc43)c2C1(C)C.
What is the InChIKey of N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide?
The InChIKey is UHPGFPJWMVTGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39N3O/c1-46(2)40-16-10-8-14-34(40)38-25-24-33-37(43(38)47(46,3)4)23-20-30-19-18-29(26-39(30)33)28-49-45(31-12-6-5-7-13-31)50-44(48)32-21-22-36-35-15-9-11-17-41(35)51-42(36)27-32/h5-27H,28H2,1-4H3,(H2,48,49,50).
What are the key properties of N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide?
N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide has a molecular weight of 661.85 g/mol, XLogP of 11.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide is sourced from PubChem (CID 176798493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).