7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene

C66H94Br2O2 — CID 165176982

IUPAC7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene
SMILESCCCCCCCCCCC(CCCCCCCC)COc1cc(Br)cc2cc3cc(OCC(CCCCCCCC)CCCCCCCCCC)c4c5cc6c(Br)cccc6cc5ccc4c3cc12
InChIInChI=1S/C66H94Br2O2/c1-5-9-13-17-21-23-27-31-35-51(34-29-25-19-15-11-7-3)49-69-64-46-57(67)44-55-43-56-45-65(70-50-52(36-30-26-20-16-12-8-4)37-32-28-24-22-18-14-10-6-2)66-58(59(56)47-61(55)64)41-40-54-42-53-38-33-39-63(68)60(53)48-62(54)66/h33,38-48,51-52H,5-32,34-37,49-50H2,1-4H3
InChIKeyZMDMKMGMXNNPEL-UHFFFAOYSA-N
MW1079.28 g/mol
LogP23.53
Rot. Bonds38

About 7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene

7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene (PubChem CID 165176982) has the molecular formula C66H94Br2O2 and a molecular weight of 1079.28 g/mol. Its IUPAC name is 7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene.

Molecular Properties

Compound Name7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene
PubChem CID165176982
Molecular FormulaC66H94Br2O2
Molecular Weight1079.28 g/mol
Exact Mass1076.56
IUPAC Name7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene
SMILESCCCCCCCCCCC(CCCCCCCC)COc1cc(Br)cc2cc3cc(OCC(CCCCCCCC)CCCCCCCCCC)c4c5cc6c(Br)cccc6cc5ccc4c3cc12
InChIInChI=1S/C66H94Br2O2/c1-5-9-13-17-21-23-27-31-35-51(34-29-25-19-15-11-7-3)49-69-64-46-57(67)44-55-43-56-45-65(70-50-52(36-30-26-20-16-12-8-4)37-32-28-24-22-18-14-10-6-2)66-58(59(56)47-61(55)64)41-40-54-42-53-38-33-39-63(68)60(53)48-62(54)66/h33,38-48,51-52H,5-32,34-37,49-50H2,1-4H3
InChIKeyZMDMKMGMXNNPEL-UHFFFAOYSA-N
XLogP23.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.28
LogP ≤ 523.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene?
The IUPAC name of 7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene (CID 165176982) is 7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene.
What is the SMILES notation for 7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene?
The canonical SMILES for 7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene is CCCCCCCCCCC(CCCCCCCC)COc1cc(Br)cc2cc3cc(OCC(CCCCCCCC)CCCCCCCCCC)c4c5cc6c(Br)cccc6cc5ccc4c3cc12.
What is the InChIKey of 7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene?
The InChIKey is ZMDMKMGMXNNPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H94Br2O2/c1-5-9-13-17-21-23-27-31-35-51(34-29-25-19-15-11-7-3)49-69-64-46-57(67)44-55-43-56-45-65(70-50-52(36-30-26-20-16-12-8-4)37-32-28-24-22-18-14-10-6-2)66-58(59(56)47-61(55)64)41-40-54-42-53-38-33-39-63(68)60(53)48-62(54)66/h33,38-48,51-52H,5-32,34-37,49-50H2,1-4H3.
What are the key properties of 7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene?
7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene has a molecular weight of 1079.28 g/mol, XLogP of 23.53, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene is sourced from PubChem (CID 165176982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).