5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

C36H36Br2O3 — CID 139080820

IUPAC5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
SMILESBrc1cc2ccc1CCc1ccc(c(OCCOCCOc3cc4ccc3CCc3ccc(c(Br)c3)CC4)c1)CC2
InChIInChI=1S/C36H36Br2O3/c37-33-21-25-1-9-29(33)11-3-27-7-15-31(13-5-25)35(23-27)40-19-17-39-18-20-41-36-24-28-4-12-30-10-2-26(22-34(30)38)6-14-32(36)16-8-28/h1-2,7-10,15-16,21-24H,3-6,11-14,17-20H2
InChIKeyKPPHDRALWIJINB-UHFFFAOYSA-N
MW676.49 g/mol
LogP8.45
Rot. Bonds8

About 5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene (PubChem CID 139080820) has the molecular formula C36H36Br2O3 and a molecular weight of 676.49 g/mol. Its IUPAC name is 5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.

Molecular Properties

Compound Name5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
PubChem CID139080820
Molecular FormulaC36H36Br2O3
Molecular Weight676.49 g/mol
Exact Mass674.10
IUPAC Name5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
SMILESBrc1cc2ccc1CCc1ccc(c(OCCOCCOc3cc4ccc3CCc3ccc(c(Br)c3)CC4)c1)CC2
InChIInChI=1S/C36H36Br2O3/c37-33-21-25-1-9-29(33)11-3-27-7-15-31(13-5-25)35(23-27)40-19-17-39-18-20-41-36-24-28-4-12-30-10-2-26(22-34(30)38)6-14-32(36)16-8-28/h1-2,7-10,15-16,21-24H,3-6,11-14,17-20H2
InChIKeyKPPHDRALWIJINB-UHFFFAOYSA-N
XLogP8.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.49
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
The IUPAC name of 5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene (CID 139080820) is 5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.
What is the SMILES notation for 5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
The canonical SMILES for 5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene is Brc1cc2ccc1CCc1ccc(c(OCCOCCOc3cc4ccc3CCc3ccc(c(Br)c3)CC4)c1)CC2.
What is the InChIKey of 5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
The InChIKey is KPPHDRALWIJINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Br2O3/c37-33-21-25-1-9-29(33)11-3-27-7-15-31(13-5-25)35(23-27)40-19-17-39-18-20-41-36-24-28-4-12-30-10-2-26(22-34(30)38)6-14-32(36)16-8-28/h1-2,7-10,15-16,21-24H,3-6,11-14,17-20H2.
What are the key properties of 5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene has a molecular weight of 676.49 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-11-[2-[2-[(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)oxy]ethoxy]ethoxy]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene is sourced from PubChem (CID 139080820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).