N-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine

C52H39N3OS — CID 153340590

IUPACN-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
SMILESCc1ccccc1.[H]/N=C(\N=C)c1cccc2c1oc1ccccc12.[H]/N=C/c1ccc(-c2ccccc2)c2sc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12
InChIInChI=1S/C31H21NS.C14H10N2O.C7H8/c32-20-24-16-17-26(22-12-6-2-7-13-22)31-29(24)28-19-25(21-10-4-1-5-11-21)18-27(30(28)33-31)23-14-8-3-9-15-23;1-16-14(15)11-7-4-6-10-9-5-2-3-8-12(9)17-13(10)11;1-7-5-3-2-4-6-7/h1-20,32H;2-8,15H,1H2;2-6H,1H3/b32-20+;15-14-;
InChIKeyZBYPQZBWDSENBD-JMNIZBRTSA-N
MW753.97 g/mol
LogP14.66
Rot. Bonds5

About N-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine

N-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine (PubChem CID 153340590) has the molecular formula C52H39N3OS and a molecular weight of 753.97 g/mol. Its IUPAC name is N-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine.

Molecular Properties

Compound NameN-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
PubChem CID153340590
Molecular FormulaC52H39N3OS
Molecular Weight753.97 g/mol
Exact Mass753.28
IUPAC NameN-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
SMILESCc1ccccc1.[H]/N=C(\N=C)c1cccc2c1oc1ccccc12.[H]/N=C/c1ccc(-c2ccccc2)c2sc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12
InChIInChI=1S/C31H21NS.C14H10N2O.C7H8/c32-20-24-16-17-26(22-12-6-2-7-13-22)31-29(24)28-19-25(21-10-4-1-5-11-21)18-27(30(28)33-31)23-14-8-3-9-15-23;1-16-14(15)11-7-4-6-10-9-5-2-3-8-12(9)17-13(10)11;1-7-5-3-2-4-6-7/h1-20,32H;2-8,15H,1H2;2-6H,1H3/b32-20+;15-14-;
InChIKeyZBYPQZBWDSENBD-JMNIZBRTSA-N
XLogP14.66
TPSA73.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.97
LogP ≤ 514.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
CID 153340495
N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene
CID 153340662
(4,6,8-triphenyldibenzofuran-1-yl)methanimine
CID 153340539
N-[(dibenzofuran-1-ylmethylideneamino)-[3-phenyl-5-(3-phenylphenyl)phenyl]methylidene]dibenzofuran-4-carboximidamide
CID 176831362
4-dibenzofuran-4-yl-6,8-diphenyldibenzofuran-1-carboximidamide
CID 153340631
[8-(4-phenylphenyl)dibenzofuran-1-yl]methanimine
CID 145447482
[4-methanimidoyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]methanimine
CID 121307442
[8-(9-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methanimine
CID 156643036
9-(8-dibenzofuran-4-yl-6-phenyldibenzothiophen-4-yl)carbazole
CID 147146707
4-[3-(4-methylphenyl)-5-phenylphenyl]dibenzofuran
CID 70812680
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyldibenzofuran-4-yl)phenyl]aniline
CID 140919340
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-(6-phenyldibenzothiophen-4-yl)dibenzofuran-4-amine
CID 167397285

Frequently Asked Questions

What is the IUPAC name of N-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine?
The IUPAC name of N-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine (CID 153340590) is N-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine.
What is the SMILES notation for N-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine?
The canonical SMILES for N-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine is Cc1ccccc1.[H]/N=C(\N=C)c1cccc2c1oc1ccccc12.[H]/N=C/c1ccc(-c2ccccc2)c2sc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12.
What is the InChIKey of N-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine?
The InChIKey is ZBYPQZBWDSENBD-JMNIZBRTSA-N. The full InChI is InChI=1S/C31H21NS.C14H10N2O.C7H8/c32-20-24-16-17-26(22-12-6-2-7-13-22)31-29(24)28-19-25(21-10-4-1-5-11-21)18-27(30(28)33-31)23-14-8-3-9-15-23;1-16-14(15)11-7-4-6-10-9-5-2-3-8-12(9)17-13(10)11;1-7-5-3-2-4-6-7/h1-20,32H;2-8,15H,1H2;2-6H,1H3/b32-20+;15-14-;.
What are the key properties of N-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine?
N-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine has a molecular weight of 753.97 g/mol, XLogP of 14.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine is sourced from PubChem (CID 153340590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).