N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide

C43H30N2S — CID 163557727

IUPACN-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
SMILESC=C(/N=C(/N=C(\C)c1ccc(-c2cccc3sc4c5ccccc5ccc4c23)c2ccccc12)c1ccccc1)c1ccccc1
InChIInChI=1S/C43H30N2S/c1-28(30-14-5-3-6-15-30)44-43(32-17-7-4-8-18-32)45-29(2)33-26-27-37(36-21-12-11-20-35(33)36)38-22-13-23-40-41(38)39-25-24-31-16-9-10-19-34(31)42(39)46-40/h3-27H,1H2,2H3/b44-43+,45-29+
InChIKeyFOOFJCLCKIBZQP-SETDCFMKSA-N
MW606.79 g/mol
LogP11.95
Rot. Bonds5

About N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide

N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide (PubChem CID 163557727) has the molecular formula C43H30N2S and a molecular weight of 606.79 g/mol. Its IUPAC name is N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
PubChem CID163557727
Molecular FormulaC43H30N2S
Molecular Weight606.79 g/mol
Exact Mass606.21
IUPAC NameN-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
SMILESC=C(/N=C(/N=C(\C)c1ccc(-c2cccc3sc4c5ccccc5ccc4c23)c2ccccc12)c1ccccc1)c1ccccc1
InChIInChI=1S/C43H30N2S/c1-28(30-14-5-3-6-15-30)44-43(32-17-7-4-8-18-32)45-29(2)33-26-27-37(36-21-12-11-20-35(33)36)38-22-13-23-40-41(38)39-25-24-31-16-9-10-19-34(31)42(39)46-40/h3-27H,1H2,2H3/b44-43+,45-29+
InChIKeyFOOFJCLCKIBZQP-SETDCFMKSA-N
XLogP11.95
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'-(1-phenylethenyl)-N-[1-[4-(3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-11-yl)phenyl]ethylidene]benzenecarboximidamide
CID 144605832
4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide
CID 163992716
2,4-diphenyl-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)naphthalen-1-yl]-1,3,5-triazine
CID 166848311
N'-[1-(4-phenylphenyl)ethenyl]-N-[1-(4-phenylphenyl)ethylidene]-3-triphenylen-2-ylbenzenecarboximidamide
CID 167132034
3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
CID 167186375
N'-[1-(8-methyldibenzothiophen-1-yl)ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide;4-methyl-9H-fluorene;1-methyl-4-phenylbenzene
CID 145007171
N-(1-dibenzofuran-3-ylethylidene)-N'-(1-phenylethenyl)-8-(3-phenylphenyl)dibenzothiophene-1-carboximidamide
CID 163590140
7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972796
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-4-(2,3,4,5-tetraphenylphenyl)benzenecarboximidamide
CID 170118544
7-(9,9-dimethylfluoren-2-yl)-N'-(1-naphthalen-1-ylethenyl)-N-(1-naphthalen-1-ylethylidene)naphthalene-2-carboximidamide
CID 144939296
N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide
CID 118507972
N'-[1-(8-methyldibenzofuran-1-yl)ethenyl]-N-(1-phenylethylidene)benzenecarboximidamide
CID 145007215

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide?
The IUPAC name of N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide (CID 163557727) is N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide.
What is the SMILES notation for N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide?
The canonical SMILES for N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide is C=C(/N=C(/N=C(\C)c1ccc(-c2cccc3sc4c5ccccc5ccc4c23)c2ccccc12)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide?
The InChIKey is FOOFJCLCKIBZQP-SETDCFMKSA-N. The full InChI is InChI=1S/C43H30N2S/c1-28(30-14-5-3-6-15-30)44-43(32-17-7-4-8-18-32)45-29(2)33-26-27-37(36-21-12-11-20-35(33)36)38-22-13-23-40-41(38)39-25-24-31-16-9-10-19-34(31)42(39)46-40/h3-27H,1H2,2H3/b44-43+,45-29+.
What are the key properties of N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide?
N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide has a molecular weight of 606.79 g/mol, XLogP of 11.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide is sourced from PubChem (CID 163557727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).