N'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene

C52H41N3S — CID 145447639

IUPACN'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene
SMILESCc1ccccc1.[H]/N=C(/N=C(/N)c1ccc(-c2cccc3sc4cccc(C(=C/C)/C=c5/c(=C)c6ccccc6c6ccccc56)c4c23)cc1)c1ccccc1
InChIInChI=1S/C45H33N3S.C7H8/c1-3-29(27-39-28(2)33-15-7-8-16-36(33)37-17-9-10-18-38(37)39)34-19-11-21-40-42(34)43-35(20-12-22-41(43)49-40)30-23-25-32(26-24-30)45(47)48-44(46)31-13-5-4-6-14-31;1-7-5-3-2-4-6-7/h3-27H,2H2,1H3,(H3,46,47,48);2-6H,1H3/b29-3+,39-27+;
InChIKeyMHTMJERZHCBVPM-OJOCDRNISA-N
MW739.99 g/mol
LogP12.05
Rot. Bonds5

About N'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene

N'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene (PubChem CID 145447639) has the molecular formula C52H41N3S and a molecular weight of 739.99 g/mol. Its IUPAC name is N'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene.

Molecular Properties

Compound NameN'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene
PubChem CID145447639
Molecular FormulaC52H41N3S
Molecular Weight739.99 g/mol
Exact Mass739.30
IUPAC NameN'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene
SMILESCc1ccccc1.[H]/N=C(/N=C(/N)c1ccc(-c2cccc3sc4cccc(C(=C/C)/C=c5/c(=C)c6ccccc6c6ccccc56)c4c23)cc1)c1ccccc1
InChIInChI=1S/C45H33N3S.C7H8/c1-3-29(27-39-28(2)33-15-7-8-16-36(33)37-17-9-10-18-38(37)39)34-19-11-21-40-42(34)43-35(20-12-22-41(43)49-40)30-23-25-32(26-24-30)45(47)48-44(46)31-13-5-4-6-14-31;1-7-5-3-2-4-6-7/h3-27H,2H2,1H3,(H3,46,47,48);2-6H,1H3/b29-3+,39-27+;
InChIKeyMHTMJERZHCBVPM-OJOCDRNISA-N
XLogP12.05
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.99
LogP ≤ 512.05
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]-4-(2-cyanophenyl)benzenecarboximidamide
CID 142469905
N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide
CID 171583410
N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene
CID 142324241
2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene
CID 142519244
N-[amino(phenyl)methylidene]-3-[3-(9,9-dimethylfluoren-2-yl)phenyl]benzenecarboximidamide;toluene
CID 145110773
N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
8-(3-carbazol-9-yldibenzothiophen-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide;toluene
CID 156643232
4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene
CID 145212337
N'-(benzenecarboximidoyl)benzenecarboximidamide;7-methyl-2,3-dihydrodibenzothiophene
CID 145452295
N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
CID 153340495
(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
[3-(methylideneamino)-1-benzothiophen-2-yl]-phenylmethanimine;2-[9-(3-methylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 142519368

Frequently Asked Questions

What is the IUPAC name of N'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene?
The IUPAC name of N'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene (CID 145447639) is N'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene.
What is the SMILES notation for N'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene?
The canonical SMILES for N'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene is Cc1ccccc1.[H]/N=C(/N=C(/N)c1ccc(-c2cccc3sc4cccc(C(=C/C)/C=c5/c(=C)c6ccccc6c6ccccc56)c4c23)cc1)c1ccccc1.
What is the InChIKey of N'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene?
The InChIKey is MHTMJERZHCBVPM-OJOCDRNISA-N. The full InChI is InChI=1S/C45H33N3S.C7H8/c1-3-29(27-39-28(2)33-15-7-8-16-36(33)37-17-9-10-18-38(37)39)34-19-11-21-40-42(34)43-35(20-12-22-41(43)49-40)30-23-25-32(26-24-30)45(47)48-44(46)31-13-5-4-6-14-31;1-7-5-3-2-4-6-7/h3-27H,2H2,1H3,(H3,46,47,48);2-6H,1H3/b29-3+,39-27+;.
What are the key properties of N'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene?
N'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene has a molecular weight of 739.99 g/mol, XLogP of 12.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene is sourced from PubChem (CID 145447639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).