2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline

C38H27N3S — CID 121291545

IUPAC2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline
SMILES[H]/N=C(\c1ccccc1)c1ccccc1NCc1ccc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1
InChIInChI=1S/C38H27N3S/c39-36(26-10-2-1-3-11-26)32-14-4-7-15-33(32)40-24-25-18-20-27(21-19-25)41-34-16-8-5-12-28(34)30-22-23-31-29-13-6-9-17-35(29)42-38(31)37(30)41/h1-23,39-40H,24H2/b39-36+
InChIKeyFORNMQJSVGAGKD-WQBMDMGNSA-N
MW557.72 g/mol
LogP10.18
Rot. Bonds6

About 2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline

2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline (PubChem CID 121291545) has the molecular formula C38H27N3S and a molecular weight of 557.72 g/mol. Its IUPAC name is 2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline.

Molecular Properties

Compound Name2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline
PubChem CID121291545
Molecular FormulaC38H27N3S
Molecular Weight557.72 g/mol
Exact Mass557.19
IUPAC Name2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline
SMILES[H]/N=C(\c1ccccc1)c1ccccc1NCc1ccc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1
InChIInChI=1S/C38H27N3S/c39-36(26-10-2-1-3-11-26)32-14-4-7-15-33(32)40-24-25-18-20-27(21-19-25)41-34-16-8-5-12-28(34)30-22-23-31-29-13-6-9-17-35(29)42-38(31)37(30)41/h1-23,39-40H,24H2/b39-36+
InChIKeyFORNMQJSVGAGKD-WQBMDMGNSA-N
XLogP10.18
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]methylamino]benzenecarboximidoyl]benzonitrile
CID 121291550
2-(6-methylcyclohexa-1,3-diene-1-carboximidoyl)-N-[[3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline
CID 121323062
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
12-(6-carbazol-9-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 167193290
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
N-methyl-2-(9-phenylcarbazole-3-carboximidoyl)aniline
CID 144645655
N-[2-(9-phenylcarbazole-2-carboximidoyl)phenyl]benzo[a]carbazol-11-amine
CID 145387163
3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 67952823
12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 167193410
N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide
CID 121291715
2-(dibenzothiophene-3-carboximidoyl)-N-methylaniline
CID 166722843
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 118502961

Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline?
The IUPAC name of 2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline (CID 121291545) is 2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline.
What is the SMILES notation for 2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline?
The canonical SMILES for 2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline is [H]/N=C(\c1ccccc1)c1ccccc1NCc1ccc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1.
What is the InChIKey of 2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline?
The InChIKey is FORNMQJSVGAGKD-WQBMDMGNSA-N. The full InChI is InChI=1S/C38H27N3S/c39-36(26-10-2-1-3-11-26)32-14-4-7-15-33(32)40-24-25-18-20-27(21-19-25)41-34-16-8-5-12-28(34)30-22-23-31-29-13-6-9-17-35(29)42-38(31)37(30)41/h1-23,39-40H,24H2/b39-36+.
What are the key properties of 2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline?
2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline has a molecular weight of 557.72 g/mol, XLogP of 10.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline is sourced from PubChem (CID 121291545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).