3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide

C34H29N5O — CID 155518751

IUPAC3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(/C(N)=N/[H])c4)ccc2n3Cc2cccc(OC)c2)c1
InChIInChI=1S/C34H29N5O/c1-40-28-10-2-5-21(15-28)20-39-31-13-11-24(22-6-3-8-26(16-22)33(35)36)18-29(31)30-19-25(12-14-32(30)39)23-7-4-9-27(17-23)34(37)38/h2-19H,20H2,1H3,(H3,35,36)(H3,37,38)
InChIKeyAYEZKKWKRGKLFW-UHFFFAOYSA-N
MW523.64 g/mol
LogP6.75
Rot. Bonds7

About 3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide

3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide (PubChem CID 155518751) has the molecular formula C34H29N5O and a molecular weight of 523.64 g/mol. Its IUPAC name is 3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide
PubChem CID155518751
Molecular FormulaC34H29N5O
Molecular Weight523.64 g/mol
Exact Mass523.24
IUPAC Name3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(/C(N)=N/[H])c4)ccc2n3Cc2cccc(OC)c2)c1
InChIInChI=1S/C34H29N5O/c1-40-28-10-2-5-21(15-28)20-39-31-13-11-24(22-6-3-8-26(16-22)33(35)36)18-29(31)30-19-25(12-14-32(30)39)23-7-4-9-27(17-23)34(37)38/h2-19H,20H2,1H3,(H3,35,36)(H3,37,38)
InChIKeyAYEZKKWKRGKLFW-UHFFFAOYSA-N
XLogP6.75
TPSA113.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 56.75
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide?
The IUPAC name of 3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide (CID 155518751) is 3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide?
The canonical SMILES for 3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(/C(N)=N/[H])c4)ccc2n3Cc2cccc(OC)c2)c1.
What is the InChIKey of 3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide?
The InChIKey is AYEZKKWKRGKLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O/c1-40-28-10-2-5-21(15-28)20-39-31-13-11-24(22-6-3-8-26(16-22)33(35)36)18-29(31)30-19-25(12-14-32(30)39)23-7-4-9-27(17-23)34(37)38/h2-19H,20H2,1H3,(H3,35,36)(H3,37,38).
What are the key properties of 3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide?
3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide has a molecular weight of 523.64 g/mol, XLogP of 6.75, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide is sourced from PubChem (CID 155518751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).