4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole

C100H121N3OS2 — CID 121440313

IUPAC4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(-c6ccc(-c7ccc(-c8ccc(C)cc8)c8nsnc78)s6)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C100H121N3OS2/c1-8-14-20-26-28-34-41-73(40-32-24-18-12-5)68-103-88-67-86(90-65-64-89(105-90)84-63-62-79(97-98(84)102-106-101-97)75-54-48-70(7)49-55-75)82-46-36-44-80-81-45-37-47-85-92(81)95(94(88)91(80)82)99(103)96-93(85)83-61-60-78(104-69-74(42-33-25-19-13-6)43-35-29-27-21-15-9-2)66-87(83)100(96,76-56-50-71(51-57-76)38-30-22-16-10-3)77-58-52-72(53-59-77)39-31-23-17-11-4/h36-37,44-67,73-74H,8-35,38-43,68-69H2,1-7H3
InChIKeyFRSWBDWAZYSDHV-UHFFFAOYSA-N
MW1445.22 g/mol
LogP31.17
Rot. Bonds44

About 4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole

4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole (PubChem CID 121440313) has the molecular formula C100H121N3OS2 and a molecular weight of 1445.22 g/mol. Its IUPAC name is 4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole
PubChem CID121440313
Molecular FormulaC100H121N3OS2
Molecular Weight1445.22 g/mol
Exact Mass1443.90
IUPAC Name4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(-c6ccc(-c7ccc(-c8ccc(C)cc8)c8nsnc78)s6)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C100H121N3OS2/c1-8-14-20-26-28-34-41-73(40-32-24-18-12-5)68-103-88-67-86(90-65-64-89(105-90)84-63-62-79(97-98(84)102-106-101-97)75-54-48-70(7)49-55-75)82-46-36-44-80-81-45-37-47-85-92(81)95(94(88)91(80)82)99(103)96-93(85)83-61-60-78(104-69-74(42-33-25-19-13-6)43-35-29-27-21-15-9-2)66-87(83)100(96,76-56-50-71(51-57-76)38-30-22-16-10-3)77-58-52-72(53-59-77)39-31-23-17-11-4/h36-37,44-67,73-74H,8-35,38-43,68-69H2,1-7H3
InChIKeyFRSWBDWAZYSDHV-UHFFFAOYSA-N
XLogP31.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001445.22
LogP ≤ 531.17
H-Bond Donors ≤ 50
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'}

Analyze 4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole (CID 121440313) is 4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole is CCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(-c6ccc(-c7ccc(-c8ccc(C)cc8)c8nsnc78)s6)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC.
What is the InChIKey of 4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole?
The InChIKey is FRSWBDWAZYSDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H121N3OS2/c1-8-14-20-26-28-34-41-73(40-32-24-18-12-5)68-103-88-67-86(90-65-64-89(105-90)84-63-62-79(97-98(84)102-106-101-97)75-54-48-70(7)49-55-75)82-46-36-44-80-81-45-37-47-85-92(81)95(94(88)91(80)82)99(103)96-93(85)83-61-60-78(104-69-74(42-33-25-19-13-6)43-35-29-27-21-15-9-2)66-87(83)100(96,76-56-50-71(51-57-76)38-30-22-16-10-3)77-58-52-72(53-59-77)39-31-23-17-11-4/h36-37,44-67,73-74H,8-35,38-43,68-69H2,1-7H3.
What are the key properties of 4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole?
4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole has a molecular weight of 1445.22 g/mol, XLogP of 31.17, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-7-(4-methylphenyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 121440313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).