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

C33H26BrN5 — CID 163322264

IUPAC3-[9-[(3-bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(/C(N)=N/[H])c4)ccc2n3Cc2cccc(Br)c2)c1
InChIInChI=1S/C33H26BrN5/c34-27-9-1-4-20(14-27)19-39-30-12-10-23(21-5-2-7-25(15-21)32(35)36)17-28(30)29-18-24(11-13-31(29)39)22-6-3-8-26(16-22)33(37)38/h1-18H,19H2,(H3,35,36)(H3,37,38)
InChIKeyRAMOTYTXPPURBJ-UHFFFAOYSA-N
MW572.51 g/mol
LogP7.51
Rot. Bonds6

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

3-[9-[(3-bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide (PubChem CID 163322264) has the molecular formula C33H26BrN5 and a molecular weight of 572.51 g/mol. Its IUPAC name is 3-[9-[(3-bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[9-[(3-bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide
PubChem CID163322264
Molecular FormulaC33H26BrN5
Molecular Weight572.51 g/mol
Exact Mass571.14
IUPAC Name3-[9-[(3-bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(/C(N)=N/[H])c4)ccc2n3Cc2cccc(Br)c2)c1
InChIInChI=1S/C33H26BrN5/c34-27-9-1-4-20(14-27)19-39-30-12-10-23(21-5-2-7-25(15-21)32(35)36)17-28(30)29-18-24(11-13-31(29)39)22-6-3-8-26(16-22)33(37)38/h1-18H,19H2,(H3,35,36)(H3,37,38)
InChIKeyRAMOTYTXPPURBJ-UHFFFAOYSA-N
XLogP7.51
TPSA104.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 57.51
H-Bond Donors ≤ 54
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-[9-[(3-bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide?
The IUPAC name of 3-[9-[(3-bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide (CID 163322264) is 3-[9-[(3-bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[9-[(3-bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide?
The canonical SMILES for 3-[9-[(3-bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(/C(N)=N/[H])c4)ccc2n3Cc2cccc(Br)c2)c1.
What is the InChIKey of 3-[9-[(3-bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide?
The InChIKey is RAMOTYTXPPURBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrN5/c34-27-9-1-4-20(14-27)19-39-30-12-10-23(21-5-2-7-25(15-21)32(35)36)17-28(30)29-18-24(11-13-31(29)39)22-6-3-8-26(16-22)33(37)38/h1-18H,19H2,(H3,35,36)(H3,37,38).
What are the key properties of 3-[9-[(3-bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide?
3-[9-[(3-bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide has a molecular weight of 572.51 g/mol, XLogP of 7.51, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(3-bromophenyl)methyl]-6-(3-carbamimidoylphenyl)carbazol-3-yl]benzenecarboximidamide is sourced from PubChem (CID 163322264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).