3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide

C27H20N4 — CID 155512290

IUPAC3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3C)c1
InChIInChI=1S/C27H20N4/c1-31-25-10-8-20(18-5-2-4-17(12-18)16-28)14-23(25)24-15-21(9-11-26(24)31)19-6-3-7-22(13-19)27(29)30/h2-15H,1H3,(H3,29,30)
InChIKeyJMUVPYPQEOZRRK-UHFFFAOYSA-N
MW400.49 g/mol
LogP5.82
Rot. Bonds3

About 3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide

3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide (PubChem CID 155512290) has the molecular formula C27H20N4 and a molecular weight of 400.49 g/mol. Its IUPAC name is 3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide
PubChem CID155512290
Molecular FormulaC27H20N4
Molecular Weight400.49 g/mol
Exact Mass400.17
IUPAC Name3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3C)c1
InChIInChI=1S/C27H20N4/c1-31-25-10-8-20(18-5-2-4-17(12-18)16-28)14-23(25)24-15-21(9-11-26(24)31)19-6-3-7-22(13-19)27(29)30/h2-15H,1H3,(H3,29,30)
InChIKeyJMUVPYPQEOZRRK-UHFFFAOYSA-N
XLogP5.82
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide?
The IUPAC name of 3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide (CID 155512290) is 3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide?
The canonical SMILES for 3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3C)c1.
What is the InChIKey of 3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide?
The InChIKey is JMUVPYPQEOZRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4/c1-31-25-10-8-20(18-5-2-4-17(12-18)16-28)14-23(25)24-15-21(9-11-26(24)31)19-6-3-7-22(13-19)27(29)30/h2-15H,1H3,(H3,29,30).
What are the key properties of 3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide?
3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide has a molecular weight of 400.49 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-cyanophenyl)-9-methylcarbazol-3-yl]benzenecarboximidamide is sourced from PubChem (CID 155512290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).