(11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C27H17Br2N3O4S — CID 99659491

About (11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 99659491) has the molecular formula C27H17Br2N3O4S and a molecular weight of 639.33 g/mol. Its IUPAC name is (11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 99659491
• Molecular Formula: C27H17Br2N3O4S
• Molecular Weight: 639.33 g/mol
• Exact Mass: 636.93
• IUPAC Name: (11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: O=c1/c(=C\c2cc(Br)cc(Br)c2O)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C27H17Br2N3O4S/c28-17-10-16(25(33)21(29)13-17)12-22-26(34)31-24(15-5-3-6-18(11-15)32(35)36)20-9-8-14-4-1-2-7-19(14)23(20)30-27(31)37-22/h1-7,10-13,24,33H,8-9H2/b22-12+/t24-/m1/s1
• InChIKey: FVOIVUSQAHKSCE-SEXPAEGTSA-N
• XLogP: 5.46
• TPSA: 97.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.33
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 99659491) is (11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1/c(=C\c2cc(Br)cc(Br)c2O)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is FVOIVUSQAHKSCE-SEXPAEGTSA-N. The full InChI is InChI=1S/C27H17Br2N3O4S/c28-17-10-16(25(33)21(29)13-17)12-22-26(34)31-24(15-5-3-6-18(11-15)32(35)36)20-9-8-14-4-1-2-7-19(14)23(20)30-27(31)37-22/h1-7,10-13,24,33H,8-9H2/b22-12+/t24-/m1/s1.

What are the key properties of (11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 639.33 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 99659491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).