(NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide

C36H26N7+ — CID 144645514

About (NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide

(NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide (PubChem CID 144645514) has the molecular formula C36H26N7+ and a molecular weight of 556.65 g/mol. Its IUPAC name is (NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide.

Molecular Properties

• Compound Name: (NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide
• PubChem CID: 144645514
• Molecular Formula: C36H26N7+
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.22
• IUPAC Name: (NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide
• SMILES: [H]/N=C(\N=C1/[NH2+]C=CC=C1c1ccc(-c2ncccn2)cc1)n1c2ccccc2c2ccc3c(ccn3-c3ccccc3)c21
• InChI: InChI=1S/C36H25N7/c37-36(41-35-27(11-6-20-40-35)24-13-15-25(16-14-24)34-38-21-7-22-39-34)43-32-12-5-4-10-28(32)29-17-18-31-30(33(29)43)19-23-42(31)26-8-2-1-3-9-26/h1-23H,(H2,37,40,41)/p+1
• InChIKey: OJOUNXPMHTZJNY-UHFFFAOYSA-O
• XLogP: 6.55
• TPSA: 88.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide?

The IUPAC name of (NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide (CID 144645514) is (NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide.

What is the SMILES notation for (NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide?

The canonical SMILES for (NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide is [H]/N=C(\N=C1/[NH2+]C=CC=C1c1ccc(-c2ncccn2)cc1)n1c2ccccc2c2ccc3c(ccn3-c3ccccc3)c21.

What is the InChIKey of (NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide?

The InChIKey is OJOUNXPMHTZJNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H25N7/c37-36(41-35-27(11-6-20-40-35)24-13-15-25(16-14-24)34-38-21-7-22-39-34)43-32-12-5-4-10-28(32)29-17-18-31-30(33(29)43)19-23-42(31)26-8-2-1-3-9-26/h1-23H,(H2,37,40,41)/p+1.

What are the key properties of (NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide?

(NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide has a molecular weight of 556.65 g/mol, XLogP of 6.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (NZ)-3-phenyl-N-[3-(4-pyrimidin-2-ylphenyl)-1H-pyridin-1-ium-2-ylidene]pyrrolo[3,2-a]carbazole-10-carboximidamide is sourced from PubChem (CID 144645514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).