4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile

C39H26N4S — CID 121291550

IUPAC4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile
SMILES[H]/N=C(\c1ccc(C#N)cc1)c1ccccc1NCc1ccc(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)cc1
InChIInChI=1S/C39H26N4S/c40-23-25-13-17-27(18-14-25)39(41)31-9-1-4-10-34(31)42-24-26-15-19-28(20-16-26)43-35-11-5-2-7-29(35)32-22-38-33(21-36(32)43)30-8-3-6-12-37(30)44-38/h1-22,41-42H,24H2/b41-39+
InChIKeyQBRCYIXCQBAMJG-OHYVAXEESA-N
MW582.73 g/mol
LogP10.05
Rot. Bonds6

About 4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile

4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile (PubChem CID 121291550) has the molecular formula C39H26N4S and a molecular weight of 582.73 g/mol. Its IUPAC name is 4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile
PubChem CID121291550
Molecular FormulaC39H26N4S
Molecular Weight582.73 g/mol
Exact Mass582.19
IUPAC Name4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile
SMILES[H]/N=C(\c1ccc(C#N)cc1)c1ccccc1NCc1ccc(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)cc1
InChIInChI=1S/C39H26N4S/c40-23-25-13-17-27(18-14-25)39(41)31-9-1-4-10-34(31)42-24-26-15-19-28(20-16-26)43-35-11-5-2-7-29(35)32-22-38-33(21-36(32)43)30-8-3-6-12-37(30)44-38/h1-22,41-42H,24H2/b41-39+
InChIKeyQBRCYIXCQBAMJG-OHYVAXEESA-N
XLogP10.05
TPSA64.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline
CID 121291545
N-[2-(9-phenylcarbazole-2-carboximidoyl)phenyl]benzo[a]carbazol-11-amine
CID 145387163
4-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile
CID 145085176
2-(dibenzothiophene-3-carboximidoyl)-N-methylaniline
CID 166722843
11-(4-iodophenyl)-[1]benzothiolo[3,2-b]carbazole
CID 126517447
4-[3-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-9-yl]benzonitrile
CID 122576030
4-[8-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-2-yl]benzonitrile
CID 122576052
9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 140822705
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 144919691
4-(3-carbazol-9-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 126610460
4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 59399298

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile?
The IUPAC name of 4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile (CID 121291550) is 4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile.
What is the SMILES notation for 4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile?
The canonical SMILES for 4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile is [H]/N=C(\c1ccc(C#N)cc1)c1ccccc1NCc1ccc(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)cc1.
What is the InChIKey of 4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile?
The InChIKey is QBRCYIXCQBAMJG-OHYVAXEESA-N. The full InChI is InChI=1S/C39H26N4S/c40-23-25-13-17-27(18-14-25)39(41)31-9-1-4-10-34(31)42-24-26-15-19-28(20-16-26)43-35-11-5-2-7-29(35)32-22-38-33(21-36(32)43)30-8-3-6-12-37(30)44-38/h1-22,41-42H,24H2/b41-39+.
What are the key properties of 4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile?
4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile has a molecular weight of 582.73 g/mol, XLogP of 10.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile is sourced from PubChem (CID 121291550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).