N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene

C53H38N4S — CID 153340662

IUPACN'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene
SMILESCc1ccccc1.[H]/N=C(/N=C(/N=C)c1ccc(-c2ccc(-c3cccc(C#N)c3)c3sc4c(-c5ccccc5)cc(-c5ccccc5)cc4c23)cc1)c1ccccc1
InChIInChI=1S/C46H30N4S.C7H8/c1-49-46(50-45(48)34-17-9-4-10-18-34)35-22-20-33(21-23-35)38-24-25-39(36-19-11-12-30(26-36)29-47)44-42(38)41-28-37(31-13-5-2-6-14-31)27-40(43(41)51-44)32-15-7-3-8-16-32;1-7-5-3-2-4-6-7/h2-28,48H,1H2;2-6H,1H3/b48-45+,50-46+;
InChIKeyQPKOGSGCPFOFHG-VSIVDLAISA-N
MW762.98 g/mol
LogP14.06
Rot. Bonds6

About N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene

N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene (PubChem CID 153340662) has the molecular formula C53H38N4S and a molecular weight of 762.98 g/mol. Its IUPAC name is N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene.

Molecular Properties

Compound NameN'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene
PubChem CID153340662
Molecular FormulaC53H38N4S
Molecular Weight762.98 g/mol
Exact Mass762.28
IUPAC NameN'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene
SMILESCc1ccccc1.[H]/N=C(/N=C(/N=C)c1ccc(-c2ccc(-c3cccc(C#N)c3)c3sc4c(-c5ccccc5)cc(-c5ccccc5)cc4c23)cc1)c1ccccc1
InChIInChI=1S/C46H30N4S.C7H8/c1-49-46(50-45(48)34-17-9-4-10-18-34)35-22-20-33(21-23-35)38-24-25-39(36-19-11-12-30(26-36)29-47)44-42(38)41-28-37(31-13-5-2-6-14-31)27-40(43(41)51-44)32-15-7-3-8-16-32;1-7-5-3-2-4-6-7/h2-28,48H,1H2;2-6H,1H3/b48-45+,50-46+;
InChIKeyQPKOGSGCPFOFHG-VSIVDLAISA-N
XLogP14.06
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.98
LogP ≤ 514.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 158340663
N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
CID 156643465
N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide
CID 145452775
N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide
CID 163703130
N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 142425048
3-[4-(1,2,2-triphenylethenyl)phenyl]benzonitrile
CID 139203949
3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 134317943
N-benzylmethanimine;N'-[[4-[3-[4-(3-cyanophenyl)phenyl]naphthalen-2-yl]phenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 142425047
N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide
CID 153340605
2-(4-phenanthren-3-yl-6,8-diphenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 149323355
N'-[1-[4-[4-(3-cyanophenyl)naphthalen-1-yl]phenyl]-1-phenylethyl]benzenecarboximidamide
CID 155443204

Frequently Asked Questions

What is the IUPAC name of N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene?
The IUPAC name of N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene (CID 153340662) is N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene.
What is the SMILES notation for N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene?
The canonical SMILES for N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene is Cc1ccccc1.[H]/N=C(/N=C(/N=C)c1ccc(-c2ccc(-c3cccc(C#N)c3)c3sc4c(-c5ccccc5)cc(-c5ccccc5)cc4c23)cc1)c1ccccc1.
What is the InChIKey of N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene?
The InChIKey is QPKOGSGCPFOFHG-VSIVDLAISA-N. The full InChI is InChI=1S/C46H30N4S.C7H8/c1-49-46(50-45(48)34-17-9-4-10-18-34)35-22-20-33(21-23-35)38-24-25-39(36-19-11-12-30(26-36)29-47)44-42(38)41-28-37(31-13-5-2-6-14-31)27-40(43(41)51-44)32-15-7-3-8-16-32;1-7-5-3-2-4-6-7/h2-28,48H,1H2;2-6H,1H3/b48-45+,50-46+;.
What are the key properties of N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene?
N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene has a molecular weight of 762.98 g/mol, XLogP of 14.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene is sourced from PubChem (CID 153340662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).