9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide

C49H35N3O — CID 145447662

IUPAC9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide
SMILES[H]/N=C(\N=C(/N)c1cccc2c1-c1ccccc1C2(C)C)c1ccc(-c2cccc3oc4ccc(-c5cc6ccccc6c6ccccc56)cc4c23)cc1
InChIInChI=1S/C49H35N3O/c1-49(2)41-18-8-7-15-37(41)45-38(17-9-19-42(45)49)48(51)52-47(50)30-23-21-29(22-24-30)34-16-10-20-44-46(34)40-28-32(25-26-43(40)53-44)39-27-31-11-3-4-12-33(31)35-13-5-6-14-36(35)39/h3-28H,1-2H3,(H3,50,51,52)
InChIKeyFOFWLSTYVFHLLB-UHFFFAOYSA-N
MW681.84 g/mol
LogP12.26
Rot. Bonds4

About 9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide

9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide (PubChem CID 145447662) has the molecular formula C49H35N3O and a molecular weight of 681.84 g/mol. Its IUPAC name is 9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide.

Molecular Properties

Compound Name9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide
PubChem CID145447662
Molecular FormulaC49H35N3O
Molecular Weight681.84 g/mol
Exact Mass681.28
IUPAC Name9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide
SMILES[H]/N=C(\N=C(/N)c1cccc2c1-c1ccccc1C2(C)C)c1ccc(-c2cccc3oc4ccc(-c5cc6ccccc6c6ccccc56)cc4c23)cc1
InChIInChI=1S/C49H35N3O/c1-49(2)41-18-8-7-15-37(41)45-38(17-9-19-42(45)49)48(51)52-47(50)30-23-21-29(22-24-30)34-16-10-20-44-46(34)40-28-32(25-26-43(40)53-44)39-27-31-11-3-4-12-33(31)35-13-5-6-14-36(35)39/h3-28H,1-2H3,(H3,50,51,52)
InChIKeyFOFWLSTYVFHLLB-UHFFFAOYSA-N
XLogP12.26
TPSA75.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 512.26
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[amino(phenyl)methylidene]-9,9-dimethylfluorene-2-carboximidamide;1-(3-methylphenyl)-8-phenanthren-3-yldibenzofuran
CID 145447143
N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
2-(9,9-dimethylfluoren-2-yl)-4-[3-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 140946336
2-(9,9-dimethylfluoren-1-yl)-4-[3-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134199130
[3-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-phenylmethanimine
CID 145447832
2-[3-[8-(9,9-dimethylfluoren-4-yl)dibenzofuran-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129292164
8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide
CID 156643136
2-[8-[7-(9,9-dimethylfluoren-4-yl)phenanthren-2-yl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153369056
2-dibenzofuran-1-yl-4-[8-[4-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 166003049
2-[8-[4-[4-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153369225
2-(9,9-dimethylfluoren-3-yl)-4-[3-(8-phenanthren-2-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134199124
4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 157195683

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide?
The IUPAC name of 9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide (CID 145447662) is 9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide.
What is the SMILES notation for 9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide?
The canonical SMILES for 9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide is [H]/N=C(\N=C(/N)c1cccc2c1-c1ccccc1C2(C)C)c1ccc(-c2cccc3oc4ccc(-c5cc6ccccc6c6ccccc56)cc4c23)cc1.
What is the InChIKey of 9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide?
The InChIKey is FOFWLSTYVFHLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3O/c1-49(2)41-18-8-7-15-37(41)45-38(17-9-19-42(45)49)48(51)52-47(50)30-23-21-29(22-24-30)34-16-10-20-44-46(34)40-28-32(25-26-43(40)53-44)39-27-31-11-3-4-12-33(31)35-13-5-6-14-36(35)39/h3-28H,1-2H3,(H3,50,51,52).
What are the key properties of 9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide?
9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide has a molecular weight of 681.84 g/mol, XLogP of 12.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N'-[4-(8-phenanthren-9-yldibenzofuran-1-yl)benzenecarboximidoyl]fluorene-4-carboximidamide is sourced from PubChem (CID 145447662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).