3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide

C40H32N6 — CID 144646003

IUPAC3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-n2c3ccccc3c3cc4c(N(Cc5ccccc5)c5ccccc5)c(N)n(-c5ccccc5)c4cc32)c1
InChIInChI=1S/C40H32N6/c41-39(42)28-15-12-20-31(23-28)45-35-22-11-10-21-32(35)33-24-34-37(25-36(33)45)46(30-18-8-3-9-19-30)40(43)38(34)44(29-16-6-2-7-17-29)26-27-13-4-1-5-14-27/h1-25H,26,43H2,(H3,41,42)
InChIKeyVIWVLIWUMRYVAH-UHFFFAOYSA-N
MW596.74 g/mol
LogP8.93
Rot. Bonds7

About 3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide

3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide (PubChem CID 144646003) has the molecular formula C40H32N6 and a molecular weight of 596.74 g/mol. Its IUPAC name is 3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide
PubChem CID144646003
Molecular FormulaC40H32N6
Molecular Weight596.74 g/mol
Exact Mass596.27
IUPAC Name3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-n2c3ccccc3c3cc4c(N(Cc5ccccc5)c5ccccc5)c(N)n(-c5ccccc5)c4cc32)c1
InChIInChI=1S/C40H32N6/c41-39(42)28-15-12-20-31(23-28)45-35-22-11-10-21-32(35)33-24-34-37(25-36(33)45)46(30-18-8-3-9-19-30)40(43)38(34)44(29-16-6-2-7-17-29)26-27-13-4-1-5-14-27/h1-25H,26,43H2,(H3,41,42)
InChIKeyVIWVLIWUMRYVAH-UHFFFAOYSA-N
XLogP8.93
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(3-carbamimidoylcarbazol-9-yl)-N-phenylacetamide
CID 142911045
benzenecarboximidamide;5-methyl-11-phenylindolo[3,2-b]carbazole;N-[(1-phenyldibenzofuran-3-yl)methyl]methanimine
CID 162363460
3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide
CID 59894348
2-carbazol-9-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 118504684
N'-[(Z)-1-[3-(4-carbazol-9-ylphenyl)phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide
CID 143099604
7-[4-(4-carbazol-9-ylphenyl)phenyl]-5-(3-phenylphenyl)indolo[2,3-b]carbazole
CID 134168520
3-carbazol-9-yl-N-methyl-N-phenylaniline
CID 59211086
9-phenylcarbazole-4-carboximidamide
CID 142504972
N'-(benzenecarboximidoyl)benzenecarboximidamide;5-(9-methyldibenzofuran-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 170785636
3-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 62971177
7-phenyl-5-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]indolo[2,3-b]carbazole
CID 134168539
2-carbazol-9-yl-5-phenyl-7-(3-phenylphenyl)indolo[2,3-b]carbazole
CID 134194417

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide?
The IUPAC name of 3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide (CID 144646003) is 3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide?
The canonical SMILES for 3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-n2c3ccccc3c3cc4c(N(Cc5ccccc5)c5ccccc5)c(N)n(-c5ccccc5)c4cc32)c1.
What is the InChIKey of 3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide?
The InChIKey is VIWVLIWUMRYVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6/c41-39(42)28-15-12-20-31(23-28)45-35-22-11-10-21-32(35)33-24-34-37(25-36(33)45)46(30-18-8-3-9-19-30)40(43)38(34)44(29-16-6-2-7-17-29)26-27-13-4-1-5-14-27/h1-25H,26,43H2,(H3,41,42).
What are the key properties of 3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide?
3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide has a molecular weight of 596.74 g/mol, XLogP of 8.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide is sourced from PubChem (CID 144646003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).