4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

C98H117N3O3S — CID 121440330

IUPAC4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(C#Cc6ccc(-c7ccc(C(=O)O)cc7)c7nsnc67)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C98H117N3O3S/c1-7-13-19-25-27-33-40-71(39-31-23-17-11-5)67-101-87-65-76(56-53-74-57-63-81(95-94(74)99-105-100-95)73-51-54-75(55-52-73)97(102)103)80-43-35-44-82-83-45-36-46-85-89(83)92(91(87)88(80)82)96(101)93-90(85)84-64-62-79(104-68-72(41-32-24-18-12-6)42-34-28-26-20-14-8-2)66-86(84)98(93,77-58-47-69(48-59-77)37-29-21-15-9-3)78-60-49-70(50-61-78)38-30-22-16-10-4/h35-36,43-52,54-55,57-66,71-72H,7-34,37-42,67-68H2,1-6H3,(H,102,103)
InChIKeyCKIXZASNZKAAES-UHFFFAOYSA-N
MW1417.10 g/mol
LogP28.56
Rot. Bonds43

About 4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (PubChem CID 121440330) has the molecular formula C98H117N3O3S and a molecular weight of 1417.10 g/mol. Its IUPAC name is 4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
PubChem CID121440330
Molecular FormulaC98H117N3O3S
Molecular Weight1417.10 g/mol
Exact Mass1415.88
IUPAC Name4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(C#Cc6ccc(-c7ccc(C(=O)O)cc7)c7nsnc67)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C98H117N3O3S/c1-7-13-19-25-27-33-40-71(39-31-23-17-11-5)67-101-87-65-76(56-53-74-57-63-81(95-94(74)99-105-100-95)73-51-54-75(55-52-73)97(102)103)80-43-35-44-82-83-45-36-46-85-89(83)92(91(87)88(80)82)96(101)93-90(85)84-64-62-79(104-68-72(41-32-24-18-12-6)42-34-28-26-20-14-8-2)66-86(84)98(93,77-58-47-69(48-59-77)37-29-21-15-9-3)78-60-49-70(50-61-78)38-30-22-16-10-4/h35-36,43-52,54-55,57-66,71-72H,7-34,37-42,67-68H2,1-6H3,(H,102,103)
InChIKeyCKIXZASNZKAAES-UHFFFAOYSA-N
XLogP28.56
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001417.10
LogP ≤ 528.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The IUPAC name of 4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (CID 121440330) is 4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is CCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(C#Cc6ccc(-c7ccc(C(=O)O)cc7)c7nsnc67)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC.
What is the InChIKey of 4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The InChIKey is CKIXZASNZKAAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H117N3O3S/c1-7-13-19-25-27-33-40-71(39-31-23-17-11-5)67-101-87-65-76(56-53-74-57-63-81(95-94(74)99-105-100-95)73-51-54-75(55-52-73)97(102)103)80-43-35-44-82-83-45-36-46-85-89(83)92(91(87)88(80)82)96(101)93-90(85)84-64-62-79(104-68-72(41-32-24-18-12-6)42-34-28-26-20-14-8-2)66-86(84)98(93,77-58-47-69(48-59-77)37-29-21-15-9-3)78-60-49-70(50-61-78)38-30-22-16-10-4/h35-36,43-52,54-55,57-66,71-72H,7-34,37-42,67-68H2,1-6H3,(H,102,103).
What are the key properties of 4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid has a molecular weight of 1417.10 g/mol, XLogP of 28.56, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-[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]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is sourced from PubChem (CID 121440330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).