2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide

C30H22N10O8S2 — CID 73382383

About 2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide

2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide (PubChem CID 73382383) has the molecular formula C30H22N10O8S2 and a molecular weight of 714.70 g/mol. Its IUPAC name is 2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide.

Molecular Properties

• Compound Name: 2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
• PubChem CID: 73382383
• Molecular Formula: C30H22N10O8S2
• Molecular Weight: 714.70 g/mol
• Exact Mass: 714.11
• IUPAC Name: 2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
• SMILES: O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)NNC(=O)c1ccc2cc(C(=O)NNC(=O)CSc3nc4ccc([N+](=O)[O-])cc4[nH]3)ccc2c1
• InChI: InChI=1S/C30H22N10O8S2/c41-25(13-49-29-31-21-7-5-19(39(45)46)11-23(21)33-29)35-37-27(43)17-3-1-15-9-18(4-2-16(15)10-17)28(44)38-36-26(42)14-50-30-32-22-8-6-20(40(47)48)12-24(22)34-30/h1-12H,13-14H2,(H,31,33)(H,32,34)(H,35,41)(H,36,42)(H,37,43)(H,38,44)
• InChIKey: MKBCNVQVWXZVED-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 260.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.70
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide?

The IUPAC name of 2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide (CID 73382383) is 2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide.

What is the SMILES notation for 2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide?

The canonical SMILES for 2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide is O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)NNC(=O)c1ccc2cc(C(=O)NNC(=O)CSc3nc4ccc([N+](=O)[O-])cc4[nH]3)ccc2c1.

What is the InChIKey of 2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide?

The InChIKey is MKBCNVQVWXZVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N10O8S2/c41-25(13-49-29-31-21-7-5-19(39(45)46)11-23(21)33-29)35-37-27(43)17-3-1-15-9-18(4-2-16(15)10-17)28(44)38-36-26(42)14-50-30-32-22-8-6-20(40(47)48)12-24(22)34-30/h1-12H,13-14H2,(H,31,33)(H,32,34)(H,35,41)(H,36,42)(H,37,43)(H,38,44).

What are the key properties of 2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide?

2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide has a molecular weight of 714.70 g/mol, XLogP of 3.52, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide is sourced from PubChem (CID 73382383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).