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

C100H119N3O3S2 — CID 121440331

IUPAC4-[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]-2,1,3-benzothiadiazol-7-yl]benzoic acid
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(-c6ccc(-c7ccc(-c8ccc(C(=O)O)cc8)c8nsnc78)s6)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C100H119N3O3S2/c1-7-13-19-25-27-33-40-71(39-31-23-17-11-5)67-103-87-66-85(89-64-63-88(107-89)83-62-61-78(96-97(83)102-108-101-96)73-51-53-74(54-52-73)99(104)105)81-45-35-43-79-80-44-36-46-84-91(80)94(93(87)90(79)81)98(103)95-92(84)82-60-59-77(106-68-72(41-32-24-18-12-6)42-34-28-26-20-14-8-2)65-86(82)100(95,75-55-47-69(48-56-75)37-29-21-15-9-3)76-57-49-70(50-58-76)38-30-22-16-10-4/h35-36,43-66,71-72H,7-34,37-42,67-68H2,1-6H3,(H,104,105)
InChIKeyYPOGNSKUPWVQPQ-UHFFFAOYSA-N
MW1475.20 g/mol
LogP30.56
Rot. Bonds45

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

4-[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]-2,1,3-benzothiadiazol-7-yl]benzoic acid (PubChem CID 121440331) has the molecular formula C100H119N3O3S2 and a molecular weight of 1475.20 g/mol. Its IUPAC name is 4-[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]-2,1,3-benzothiadiazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[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]-2,1,3-benzothiadiazol-7-yl]benzoic acid
PubChem CID121440331
Molecular FormulaC100H119N3O3S2
Molecular Weight1475.20 g/mol
Exact Mass1473.87
IUPAC Name4-[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]-2,1,3-benzothiadiazol-7-yl]benzoic acid
SMILESCCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(-c6ccc(-c7ccc(-c8ccc(C(=O)O)cc8)c8nsnc78)s6)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C100H119N3O3S2/c1-7-13-19-25-27-33-40-71(39-31-23-17-11-5)67-103-87-66-85(89-64-63-88(107-89)83-62-61-78(96-97(83)102-108-101-96)73-51-53-74(54-52-73)99(104)105)81-45-35-43-79-80-44-36-46-84-91(80)94(93(87)90(79)81)98(103)95-92(84)82-60-59-77(106-68-72(41-32-24-18-12-6)42-34-28-26-20-14-8-2)65-86(82)100(95,75-55-47-69(48-56-75)37-29-21-15-9-3)76-57-49-70(50-58-76)38-30-22-16-10-4/h35-36,43-66,71-72H,7-34,37-42,67-68H2,1-6H3,(H,104,105)
InChIKeyYPOGNSKUPWVQPQ-UHFFFAOYSA-N
XLogP30.56
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001475.20
LogP ≤ 530.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[4-[5-[20-(2-hexyldecoxy)-13-(2-hexyldecyl)-23,23-bis(4-hexylphenyl)-13-azaoctacyclo[14.11.1.02,14.03,12.04,9.05,27.017,22.024,28]octacosa-1(27),2(14),3(12),4,6,8,10,15,17(22),18,20,24(28),25-tridecaen-10-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 121440334
4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 132500797
4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 122218384
4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 161061777
4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
CID 134572448
5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde
CID 135383363
3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene
CID 123955515
4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline
CID 145096289
4-[5-(9-heptadecan-9-yl-5-octoxy-7-phenylcarbazol-2-yl)thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 122365492
3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide
CID 153472762
4,7-bis[4-(4-butoxyphenyl)-2-fluorophenyl]-2,1,3-benzothiadiazole;4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[4-(4-butylphenyl)phenyl]-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]phenyl]-2,1,3-benzothiadiazole;4,7-bis[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[2-fluoro-4-(4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-(4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole
CID 157065513
bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-bis(phosphanyl)phosphanylphosphane;7-(5-methylthiophen-2-yl)-4-[5-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 91330749

Frequently Asked Questions

What is the IUPAC name of 4-[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]-2,1,3-benzothiadiazol-7-yl]benzoic acid?
The IUPAC name of 4-[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]-2,1,3-benzothiadiazol-7-yl]benzoic acid (CID 121440331) is 4-[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]-2,1,3-benzothiadiazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[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]-2,1,3-benzothiadiazol-7-yl]benzoic acid?
The canonical SMILES for 4-[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]-2,1,3-benzothiadiazol-7-yl]benzoic acid is CCCCCCCCC(CCCCCC)COc1ccc2c(c1)C(c1ccc(CCCCCC)cc1)(c1ccc(CCCCCC)cc1)c1c-2c2cccc3c4cccc5c(-c6ccc(-c7ccc(-c8ccc(C(=O)O)cc8)c8nsnc78)s6)cc6c(c54)c(c23)c1n6CC(CCCCCC)CCCCCCCC.
What is the InChIKey of 4-[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]-2,1,3-benzothiadiazol-7-yl]benzoic acid?
The InChIKey is YPOGNSKUPWVQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H119N3O3S2/c1-7-13-19-25-27-33-40-71(39-31-23-17-11-5)67-103-87-66-85(89-64-63-88(107-89)83-62-61-78(96-97(83)102-108-101-96)73-51-53-74(54-52-73)99(104)105)81-45-35-43-79-80-44-36-46-84-91(80)94(93(87)90(79)81)98(103)95-92(84)82-60-59-77(106-68-72(41-32-24-18-12-6)42-34-28-26-20-14-8-2)65-86(82)100(95,75-55-47-69(48-56-75)37-29-21-15-9-3)76-57-49-70(50-58-76)38-30-22-16-10-4/h35-36,43-66,71-72H,7-34,37-42,67-68H2,1-6H3,(H,104,105).
What are the key properties of 4-[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]-2,1,3-benzothiadiazol-7-yl]benzoic acid?
4-[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]-2,1,3-benzothiadiazol-7-yl]benzoic acid has a molecular weight of 1475.20 g/mol, XLogP of 30.56, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-2,1,3-benzothiadiazol-7-yl]benzoic acid is sourced from PubChem (CID 121440331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).