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

C32H21ClN6O4 — CID 124558918

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

(15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(4-chloro-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 124558918) has the molecular formula C32H21ClN6O4 and a molecular weight of 589.01 g/mol. Its IUPAC name is (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(4-chloro-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: (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(4-chloro-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: 124558918
• Molecular Formula: C32H21ClN6O4
• Molecular Weight: 589.01 g/mol
• Exact Mass: 588.13
• IUPAC Name: (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(4-chloro-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]2[C@@H](C(=O)N1c1ccc(Cl)cc1[N+](=O)[O-])C1c3ccccc3C2(/C=N\Nc2nc3ccccc3[nH]2)c2ccccc21
• InChI: InChI=1S/C32H21ClN6O4/c33-17-13-14-24(25(15-17)39(42)43)38-29(40)27-26-18-7-1-3-9-20(18)32(28(27)30(38)41,21-10-4-2-8-19(21)26)16-34-37-31-35-22-11-5-6-12-23(22)36-31/h1-16,26-28H,(H2,35,36,37)/b34-16-/t26?,27-,28-,32?/m0/s1
• InChIKey: ZRDJIUBWTRZQPL-QOGPBDJZSA-N
• XLogP: 5.77
• TPSA: 133.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.01
LogP ≤ 5	5.77
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 (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(4-chloro-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 (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(4-chloro-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 124558918) is (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(4-chloro-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 (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(4-chloro-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 (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(4-chloro-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]2[C@@H](C(=O)N1c1ccc(Cl)cc1[N+](=O)[O-])C1c3ccccc3C2(/C=N\Nc2nc3ccccc3[nH]2)c2ccccc21.

What is the InChIKey of (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(4-chloro-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 ZRDJIUBWTRZQPL-QOGPBDJZSA-N. The full InChI is InChI=1S/C32H21ClN6O4/c33-17-13-14-24(25(15-17)39(42)43)38-29(40)27-26-18-7-1-3-9-20(18)32(28(27)30(38)41,21-10-4-2-8-19(21)26)16-34-37-31-35-22-11-5-6-12-23(22)36-31/h1-16,26-28H,(H2,35,36,37)/b34-16-/t26?,27-,28-,32?/m0/s1.

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

(15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(4-chloro-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 589.01 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-(4-chloro-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 124558918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).