12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene

C83H111NO — CID 134952168

IUPAC12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5ccc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C83H111NO/c1-7-13-19-25-27-33-40-64(39-31-23-17-11-5)60-84-75-58-51-66-43-35-44-70-71-45-36-46-73-77(71)80(79(75)76(66)70)82(84)81-78(73)72-57-56-69(85-61-65(41-32-24-18-12-6)42-34-28-26-20-14-8-2)59-74(72)83(81,67-52-47-62(48-53-67)37-29-21-15-9-3)68-54-49-63(50-55-68)38-30-22-16-10-4/h35-36,43-59,64-65H,7-34,37-42,60-61H2,1-6H3
InChIKeyUVWLMTWAOZEFGI-UHFFFAOYSA-N
MW1138.81 g/mol
LogP25.79
Rot. Bonds41

About 12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene

12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene (PubChem CID 134952168) has the molecular formula C83H111NO and a molecular weight of 1138.81 g/mol. Its IUPAC name is 12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene.

Molecular Properties

Compound Name12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene
PubChem CID134952168
Molecular FormulaC83H111NO
Molecular Weight1138.81 g/mol
Exact Mass1137.87
IUPAC Name12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5ccc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C83H111NO/c1-7-13-19-25-27-33-40-64(39-31-23-17-11-5)60-84-75-58-51-66-43-35-44-70-71-45-36-46-73-77(71)80(79(75)76(66)70)82(84)81-78(73)72-57-56-69(85-61-65(41-32-24-18-12-6)42-34-28-26-20-14-8-2)59-74(72)83(81,67-52-47-62(48-53-67)37-29-21-15-9-3)68-54-49-63(50-55-68)38-30-22-16-10-4/h35-36,43-59,64-65H,7-34,37-42,60-61H2,1-6H3
InChIKeyUVWLMTWAOZEFGI-UHFFFAOYSA-N
XLogP25.79
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.81
LogP ≤ 525.79
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 12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene?
The IUPAC name of 12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene (CID 134952168) is 12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene.
What is the SMILES notation for 12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene?
The canonical SMILES for 12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene is CCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5ccc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC.
What is the InChIKey of 12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene?
The InChIKey is UVWLMTWAOZEFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H111NO/c1-7-13-19-25-27-33-40-64(39-31-23-17-11-5)60-84-75-58-51-66-43-35-44-70-71-45-36-46-73-77(71)80(79(75)76(66)70)82(84)81-78(73)72-57-56-69(85-61-65(41-32-24-18-12-6)42-34-28-26-20-14-8-2)59-74(72)83(81,67-52-47-62(48-53-67)37-29-21-15-9-3)68-54-49-63(50-55-68)38-30-22-16-10-4/h35-36,43-59,64-65H,7-34,37-42,60-61H2,1-6H3.
What are the key properties of 12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene?
12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene has a molecular weight of 1138.81 g/mol, XLogP of 25.79, 41 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-hexyldecoxy)-18-(2-hexyldecyl)-15,15-bis(4-hexylphenyl)-18-azaoctacyclo[15.11.0.02,7.03,26.08,16.09,14.019,28.022,27]octacosa-1(17),2,4,6,8(16),9(14),10,12,19(28),20,22(27),23,25-tridecaene is sourced from PubChem (CID 134952168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).