N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide

C40H28N4S — CID 170153892

IUPACN'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide
SMILESC=C(/N=C(/N=C(\C)c1ccc2sc3cccc(-n4c5ccccc5c5cccnc54)c3c2c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H28N4S/c1-26(28-13-5-3-6-14-28)42-39(29-15-7-4-8-16-29)43-27(2)30-22-23-36-33(25-30)38-35(20-11-21-37(38)45-36)44-34-19-10-9-17-31(34)32-18-12-24-41-40(32)44/h3-25H,1H2,2H3/b42-39+,43-27+
InChIKeyQJVLEEBMBOURID-UMVDZWTGSA-N
MW596.76 g/mol
LogP10.47
Rot. Bonds5

About N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide

N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide (PubChem CID 170153892) has the molecular formula C40H28N4S and a molecular weight of 596.76 g/mol. Its IUPAC name is N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide
PubChem CID170153892
Molecular FormulaC40H28N4S
Molecular Weight596.76 g/mol
Exact Mass596.20
IUPAC NameN'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide
SMILESC=C(/N=C(/N=C(\C)c1ccc2sc3cccc(-n4c5ccccc5c5cccnc54)c3c2c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H28N4S/c1-26(28-13-5-3-6-14-28)42-39(29-15-7-4-8-16-29)43-27(2)30-22-23-36-33(25-30)38-35(20-11-21-37(38)45-36)44-34-19-10-9-17-31(34)32-18-12-24-41-40(32)44/h3-25H,1H2,2H3/b42-39+,43-27+
InChIKeyQJVLEEBMBOURID-UMVDZWTGSA-N
XLogP10.47
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 510.47
H-Bond Donors ≤ 50
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

3-(6-carbazol-9-yldibenzofuran-4-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
CID 144782067
4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide
CID 163992716
9-[7-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]pyrido[2,3-b]indole
CID 156578047
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
3-carbazol-9-yl-9-[9-(8-carbazol-9-yldibenzothiophen-1-yl)carbazol-3-yl]carbazole
CID 176831748
N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide
CID 118507972
9-(8-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)pyrido[2,3-b]indole
CID 132568147
N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 163557727
9-dibenzothiophen-4-yl-6-[9-(3,5-diphenylphenyl)carbazol-3-yl]pyrido[2,3-b]indole
CID 146187552
9-[8-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-1-yl]pyrido[2,3-b]indole
CID 169276060
9-[9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]dibenzothiophen-1-yl]carbazole
CID 169010927
9-[6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]dibenzothiophen-1-yl]carbazole
CID 169010600

Frequently Asked Questions

What is the IUPAC name of N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide?
The IUPAC name of N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide (CID 170153892) is N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide.
What is the SMILES notation for N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide?
The canonical SMILES for N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide is C=C(/N=C(/N=C(\C)c1ccc2sc3cccc(-n4c5ccccc5c5cccnc54)c3c2c1)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide?
The InChIKey is QJVLEEBMBOURID-UMVDZWTGSA-N. The full InChI is InChI=1S/C40H28N4S/c1-26(28-13-5-3-6-14-28)42-39(29-15-7-4-8-16-29)43-27(2)30-22-23-36-33(25-30)38-35(20-11-21-37(38)45-36)44-34-19-10-9-17-31(34)32-18-12-24-41-40(32)44/h3-25H,1H2,2H3/b42-39+,43-27+.
What are the key properties of N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide?
N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide has a molecular weight of 596.76 g/mol, XLogP of 10.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide is sourced from PubChem (CID 170153892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).