1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene

C28H13Br10NO4 — CID 102193174

About 1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene

1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene (PubChem CID 102193174) has the molecular formula C28H13Br10NO4 and a molecular weight of 1226.45 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene.

Molecular Properties

• Compound Name: 1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene
• PubChem CID: 102193174
• Molecular Formula: C28H13Br10NO4
• Molecular Weight: 1226.45 g/mol
• Exact Mass: 1216.27
• IUPAC Name: 1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene
• SMILES: O=[N+]([O-])c1ccc(/C=C/c2ccc(OCc3c(Br)c(Br)c(Br)c(Br)c3Br)c(OCc3c(Br)c(Br)c(Br)c(Br)c3Br)c2)cc1
• InChI: InChI=1S/C28H13Br10NO4/c29-19-15(20(30)24(34)27(37)23(19)33)10-42-17-8-5-13(2-1-12-3-6-14(7-4-12)39(40)41)9-18(17)43-11-16-21(31)25(35)28(38)26(36)22(16)32/h1-9H,10-11H2/b2-1+
• InChIKey: OKSRGFPVZSRVPM-OWOJBTEDSA-N
• XLogP: 14.55
• TPSA: 61.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.45
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene?

The IUPAC name of 1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene (CID 102193174) is 1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene.

What is the SMILES notation for 1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene?

The canonical SMILES for 1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene is O=[N+]([O-])c1ccc(/C=C/c2ccc(OCc3c(Br)c(Br)c(Br)c(Br)c3Br)c(OCc3c(Br)c(Br)c(Br)c(Br)c3Br)c2)cc1.

What is the InChIKey of 1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene?

The InChIKey is OKSRGFPVZSRVPM-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H13Br10NO4/c29-19-15(20(30)24(34)27(37)23(19)33)10-42-17-8-5-13(2-1-12-3-6-14(7-4-12)39(40)41)9-18(17)43-11-16-21(31)25(35)28(38)26(36)22(16)32/h1-9H,10-11H2/b2-1+.

What are the key properties of 1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene?

1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene has a molecular weight of 1226.45 g/mol, XLogP of 14.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene is sourced from PubChem (CID 102193174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).