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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole

C98H119N3OS — CID 121440316

IUPAC7-[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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(C#Cc6ccc(-c7ccc(C)cc7)c7nsnc67)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C98H119N3OS/c1-8-14-20-26-28-34-41-73(40-32-24-18-12-5)68-101-88-66-77(57-56-76-58-64-82(96-95(76)99-103-100-96)75-54-48-70(7)49-55-75)81-44-36-45-83-84-46-37-47-86-90(84)93(92(88)89(81)83)97(101)94-91(86)85-65-63-80(102-69-74(42-33-25-19-13-6)43-35-29-27-21-15-9-2)67-87(85)98(94,78-59-50-71(51-60-78)38-30-22-16-10-3)79-61-52-72(53-62-79)39-31-23-17-11-4/h36-37,44-55,58-67,73-74H,8-35,38-43,68-69H2,1-7H3
InChIKeyUWJQSHCJGLLMSM-UHFFFAOYSA-N
MW1387.12 g/mol
LogP29.17
Rot. Bonds42

About 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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole

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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole (PubChem CID 121440316) has the molecular formula C98H119N3OS and a molecular weight of 1387.12 g/mol. Its IUPAC name is 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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole
PubChem CID121440316
Molecular FormulaC98H119N3OS
Molecular Weight1387.12 g/mol
Exact Mass1385.91
IUPAC Name7-[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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(C#Cc6ccc(-c7ccc(C)cc7)c7nsnc67)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C98H119N3OS/c1-8-14-20-26-28-34-41-73(40-32-24-18-12-5)68-101-88-66-77(57-56-76-58-64-82(96-95(76)99-103-100-96)75-54-48-70(7)49-55-75)81-44-36-45-83-84-46-37-47-86-90(84)93(92(88)89(81)83)97(101)94-91(86)85-65-63-80(102-69-74(42-33-25-19-13-6)43-35-29-27-21-15-9-2)67-87(85)98(94,78-59-50-71(51-60-78)38-30-22-16-10-3)79-61-52-72(53-62-79)39-31-23-17-11-4/h36-37,44-55,58-67,73-74H,8-35,38-43,68-69H2,1-7H3
InChIKeyUWJQSHCJGLLMSM-UHFFFAOYSA-N
XLogP29.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001387.12
LogP ≤ 529.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole?
The IUPAC name of 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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole (CID 121440316) is 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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole is CCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(C#Cc6ccc(-c7ccc(C)cc7)c7nsnc67)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC.
What is the InChIKey of 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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole?
The InChIKey is UWJQSHCJGLLMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H119N3OS/c1-8-14-20-26-28-34-41-73(40-32-24-18-12-5)68-101-88-66-77(57-56-76-58-64-82(96-95(76)99-103-100-96)75-54-48-70(7)49-55-75)81-44-36-45-83-84-46-37-47-86-90(84)93(92(88)89(81)83)97(101)94-91(86)85-65-63-80(102-69-74(42-33-25-19-13-6)43-35-29-27-21-15-9-2)67-87(85)98(94,78-59-50-71(51-60-78)38-30-22-16-10-3)79-61-52-72(53-62-79)39-31-23-17-11-4/h36-37,44-55,58-67,73-74H,8-35,38-43,68-69H2,1-7H3.
What are the key properties of 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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole?
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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole has a molecular weight of 1387.12 g/mol, XLogP of 29.17, 42 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-4-(4-methylphenyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 121440316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).