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

C52H39N3S2 — CID 153340495

IUPACN-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
SMILESCc1ccccc1.[H]/N=C(\N=C)c1cccc2sc3ccccc3c12.[H]/N=C/c1ccc(-c2ccccc2)c2sc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12
InChIInChI=1S/C31H21NS.C14H10N2S.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)10-6-4-8-12-13(10)9-5-2-3-7-11(9)17-12;1-7-5-3-2-4-6-7/h1-20,32H;2-8,15H,1H2;2-6H,1H3/b32-20+;15-14-;
InChIKeyZLMQYBBFKQCNRX-JMNIZBRTSA-N
MW770.04 g/mol
LogP15.13
Rot. Bonds5

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

N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine (PubChem CID 153340495) has the molecular formula C52H39N3S2 and a molecular weight of 770.04 g/mol. Its IUPAC name is N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine.

Molecular Properties

Compound NameN-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
PubChem CID153340495
Molecular FormulaC52H39N3S2
Molecular Weight770.04 g/mol
Exact Mass769.26
IUPAC NameN-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
SMILESCc1ccccc1.[H]/N=C(\N=C)c1cccc2sc3ccccc3c12.[H]/N=C/c1ccc(-c2ccccc2)c2sc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12
InChIInChI=1S/C31H21NS.C14H10N2S.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)10-6-4-8-12-13(10)9-5-2-3-7-11(9)17-12;1-7-5-3-2-4-6-7/h1-20,32H;2-8,15H,1H2;2-6H,1H3/b32-20+;15-14-;
InChIKeyZLMQYBBFKQCNRX-JMNIZBRTSA-N
XLogP15.13
TPSA60.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.04
LogP ≤ 515.13
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-methylidenedibenzofuran-4-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
CID 153340590
N'-(benzenecarboximidoyl)-4-[4-(3-cyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-N-methylidenebenzenecarboximidamide;toluene
CID 153340662
[8-[2-phenyl-4-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine
CID 145447392
[8-(4-phenylphenyl)dibenzothiophen-1-yl]methanimine
CID 145447302
N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene
CID 145447897
(Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol
CID 145447712
4-(3-methylphenyl)-1-phenyldibenzothiophene
CID 129266942
ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine
CID 142352880
[8-(9-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methanimine
CID 156643036
9-(9-dibenzothiophen-1-yl-6-phenyldibenzothiophen-4-yl)-3,6-dimethylcarbazole;9-(9-dibenzothiophen-1-yl-6-phenyldibenzothiophen-4-yl)-3,6-diphenylcarbazole;9-(9-dibenzothiophen-2-yl-6-phenyldibenzothiophen-4-yl)-3,6-diphenylcarbazole;9-(9-dibenzothiophen-3-yl-6-phenyldibenzothiophen-4-yl)-3,6-diphenylcarbazole;9-(9-dibenzothiophen-4-yl-6-phenyldibenzothiophen-4-yl)-3,6-diphenylcarbazole
CID 159688864
N'-benzyl-N-[[4-(3,5-diphenylphenyl)-6,8-diphenyldibenzothiophen-1-yl]methylidene]benzenecarboximidamide
CID 153340605
1,4-diphenyldibenzothiophene
CID 145331773

Frequently Asked Questions

What is the IUPAC name of N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine?
The IUPAC name of N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine (CID 153340495) is N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine.
What is the SMILES notation for N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine?
The canonical SMILES for N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine is Cc1ccccc1.[H]/N=C(\N=C)c1cccc2sc3ccccc3c12.[H]/N=C/c1ccc(-c2ccccc2)c2sc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12.
What is the InChIKey of N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine?
The InChIKey is ZLMQYBBFKQCNRX-JMNIZBRTSA-N. The full InChI is InChI=1S/C31H21NS.C14H10N2S.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)10-6-4-8-12-13(10)9-5-2-3-7-11(9)17-12;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-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine?
N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine has a molecular weight of 770.04 g/mol, XLogP of 15.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine is sourced from PubChem (CID 153340495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).