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

C36H25N5O2 — CID 124558851

About (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-naphthalen-1-yl-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-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 124558851) has the molecular formula C36H25N5O2 and a molecular weight of 559.63 g/mol. Its IUPAC name is (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-naphthalen-1-yl-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-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 124558851
• Molecular Formula: C36H25N5O2
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.20
• IUPAC Name: (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-naphthalen-1-yl-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)N1c1cccc3ccccc13)C1c3ccccc3C2(/C=N\Nc2nc3ccccc3[nH]2)c2ccccc21
• InChI: InChI=1S/C36H25N5O2/c42-33-31-30-23-13-3-5-15-25(23)36(26-16-6-4-14-24(26)30,20-37-40-35-38-27-17-7-8-18-28(27)39-35)32(31)34(43)41(33)29-19-9-11-21-10-1-2-12-22(21)29/h1-20,30-32H,(H2,38,39,40)/b37-20-/t30?,31-,32-,36?/m0/s1
• InChIKey: PWHZIBFTLQWQRZ-YGMIUVOXSA-N
• XLogP: 6.36
• TPSA: 90.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-naphthalen-1-yl-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-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 124558851) is (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-naphthalen-1-yl-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-naphthalen-1-yl-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-naphthalen-1-yl-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)N1c1cccc3ccccc13)C1c3ccccc3C2(/C=N\Nc2nc3ccccc3[nH]2)c2ccccc21.

What is the InChIKey of (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-naphthalen-1-yl-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 PWHZIBFTLQWQRZ-YGMIUVOXSA-N. The full InChI is InChI=1S/C36H25N5O2/c42-33-31-30-23-13-3-5-15-25(23)36(26-16-6-4-14-24(26)30,20-37-40-35-38-27-17-7-8-18-28(27)39-35)32(31)34(43)41(33)29-19-9-11-21-10-1-2-12-22(21)29/h1-20,30-32H,(H2,38,39,40)/b37-20-/t30?,31-,32-,36?/m0/s1.

What are the key properties of (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-naphthalen-1-yl-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-naphthalen-1-yl-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 559.63 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19S)-1-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-17-naphthalen-1-yl-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 124558851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).