(15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C32H22N6O4 — CID 124558905

About (15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 124558905) has the molecular formula C32H22N6O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is (15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 124558905
• Molecular Formula: C32H22N6O4
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.17
• IUPAC Name: (15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: O=C1[C@H]2C3c4ccccc4C(/C=N\Nc4nc5ccccc5[nH]4)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C32H22N6O4/c39-29-27-26-18-9-1-3-11-20(18)32(21-12-4-2-10-19(21)26,17-33-36-31-34-22-13-5-6-14-23(22)35-31)28(27)30(40)37(29)24-15-7-8-16-25(24)38(41)42/h1-17,26-28H,(H2,34,35,36)/b33-17-/t26?,27-,28+,32?/m0/s1
• InChIKey: OASJNUDIBZCXIY-VKAFVGABSA-N
• XLogP: 5.12
• TPSA: 133.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 124558905) is (15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@H]2C3c4ccccc4C(/C=N\Nc4nc5ccccc5[nH]4)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-].

What is the InChIKey of (15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is OASJNUDIBZCXIY-VKAFVGABSA-N. The full InChI is InChI=1S/C32H22N6O4/c39-29-27-26-18-9-1-3-11-20(18)32(21-12-4-2-10-19(21)26,17-33-36-31-34-22-13-5-6-14-23(22)35-31)28(27)30(40)37(29)24-15-7-8-16-25(24)38(41)42/h1-17,26-28H,(H2,34,35,36)/b33-17-/t26?,27-,28+,32?/m0/s1.

What are the key properties of (15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 554.57 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 124558905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).