3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile

C91H116N2OS — CID 121440315

IUPAC3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(-c6ccc(C=C(C)C#N)s6)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C91H116N2OS/c1-8-14-20-26-28-34-41-69(40-32-24-18-12-5)64-93-82-62-80(83-59-57-74(95-83)60-66(7)63-92)77-46-36-44-75-76-45-37-47-79-85(76)88(87(82)84(75)77)90(93)89-86(79)78-58-56-73(94-65-70(42-33-25-19-13-6)43-35-29-27-21-15-9-2)61-81(78)91(89,71-52-48-67(49-53-71)38-30-22-16-10-3)72-54-50-68(51-55-72)39-31-23-17-11-4/h36-37,44-62,69-70H,8-35,38-43,64-65H2,1-7H3
InChIKeyHDLWEXDXJKKOOA-UHFFFAOYSA-N
MW1286.01 g/mol
LogP28.45
Rot. Bonds43

About 3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile

3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (PubChem CID 121440315) has the molecular formula C91H116N2OS and a molecular weight of 1286.01 g/mol. Its IUPAC name is 3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
PubChem CID121440315
Molecular FormulaC91H116N2OS
Molecular Weight1286.01 g/mol
Exact Mass1284.88
IUPAC Name3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(-c6ccc(C=C(C)C#N)s6)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C91H116N2OS/c1-8-14-20-26-28-34-41-69(40-32-24-18-12-5)64-93-82-62-80(83-59-57-74(95-83)60-66(7)63-92)77-46-36-44-75-76-45-37-47-79-85(76)88(87(82)84(75)77)90(93)89-86(79)78-58-56-73(94-65-70(42-33-25-19-13-6)43-35-29-27-21-15-9-2)61-81(78)91(89,71-52-48-67(49-53-71)38-30-22-16-10-3)72-54-50-68(51-55-72)39-31-23-17-11-4/h36-37,44-62,69-70H,8-35,38-43,64-65H2,1-7H3
InChIKeyHDLWEXDXJKKOOA-UHFFFAOYSA-N
XLogP28.45
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001286.01
LogP ≤ 528.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The IUPAC name of 3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (CID 121440315) is 3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for 3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for 3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is CCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(-c6ccc(C=C(C)C#N)s6)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC.
What is the InChIKey of 3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The InChIKey is HDLWEXDXJKKOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H116N2OS/c1-8-14-20-26-28-34-41-69(40-32-24-18-12-5)64-93-82-62-80(83-59-57-74(95-83)60-66(7)63-92)77-46-36-44-75-76-45-37-47-79-85(76)88(87(82)84(75)77)90(93)89-86(79)78-58-56-73(94-65-70(42-33-25-19-13-6)43-35-29-27-21-15-9-2)61-81(78)91(89,71-52-48-67(49-53-71)38-30-22-16-10-3)72-54-50-68(51-55-72)39-31-23-17-11-4/h36-37,44-62,69-70H,8-35,38-43,64-65H2,1-7H3.
What are the key properties of 3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 1286.01 g/mol, XLogP of 28.45, 43 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[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),20,22,24,26-tridecaen-21-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 121440315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).