4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

C73H85N3O3S — CID 132602994

IUPAC4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
SMILESCCCCCCCCC(CCCCCC)COc1ccc(-c2cc3c4c5c2cccc5c2cccc5c(C#Cc6ccc(-c7ccc(C(=O)O)cc7)c7nsnc67)cc(c4c52)n3CC(CCCCCC)CCCCCCCC)cc1
InChIInChI=1S/C73H85N3O3S/c1-5-9-13-17-19-23-28-51(27-21-15-11-7-3)49-76-65-47-57(40-37-55-43-46-60(72-71(55)74-80-75-72)53-35-38-56(39-36-53)73(77)78)59-31-25-32-61-62-33-26-34-63-64(48-66(76)70(68(62)63)69(65)67(59)61)54-41-44-58(45-42-54)79-50-52(29-22-16-12-8-4)30-24-20-18-14-10-6-2/h25-26,31-36,38-39,41-48,51-52H,5-24,27-30,49-50H2,1-4H3,(H,77,78)
InChIKeyMRBZGWFMHLVENK-UHFFFAOYSA-N
MW1084.57 g/mol
LogP21.62
Rot. Bonds32

About 4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (PubChem CID 132602994) has the molecular formula C73H85N3O3S and a molecular weight of 1084.57 g/mol. Its IUPAC name is 4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
PubChem CID132602994
Molecular FormulaC73H85N3O3S
Molecular Weight1084.57 g/mol
Exact Mass1083.63
IUPAC Name4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
SMILESCCCCCCCCC(CCCCCC)COc1ccc(-c2cc3c4c5c2cccc5c2cccc5c(C#Cc6ccc(-c7ccc(C(=O)O)cc7)c7nsnc67)cc(c4c52)n3CC(CCCCCC)CCCCCCCC)cc1
InChIInChI=1S/C73H85N3O3S/c1-5-9-13-17-19-23-28-51(27-21-15-11-7-3)49-76-65-47-57(40-37-55-43-46-60(72-71(55)74-80-75-72)53-35-38-56(39-36-53)73(77)78)59-31-25-32-61-62-33-26-34-63-64(48-66(76)70(68(62)63)69(65)67(59)61)54-41-44-58(45-42-54)79-50-52(29-22-16-12-8-4)30-24-20-18-14-10-6-2/h25-26,31-36,38-39,41-48,51-52H,5-24,27-30,49-50H2,1-4H3,(H,77,78)
InChIKeyMRBZGWFMHLVENK-UHFFFAOYSA-N
XLogP21.62
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.57
LogP ≤ 521.62
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-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-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-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The IUPAC name of 4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (CID 132602994) is 4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is CCCCCCCCC(CCCCCC)COc1ccc(-c2cc3c4c5c2cccc5c2cccc5c(C#Cc6ccc(-c7ccc(C(=O)O)cc7)c7nsnc67)cc(c4c52)n3CC(CCCCCC)CCCCCCCC)cc1.
What is the InChIKey of 4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The InChIKey is MRBZGWFMHLVENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H85N3O3S/c1-5-9-13-17-19-23-28-51(27-21-15-11-7-3)49-76-65-47-57(40-37-55-43-46-60(72-71(55)74-80-75-72)53-35-38-56(39-36-53)73(77)78)59-31-25-32-61-62-33-26-34-63-64(48-66(76)70(68(62)63)69(65)67(59)61)54-41-44-58(45-42-54)79-50-52(29-22-16-12-8-4)30-24-20-18-14-10-6-2/h25-26,31-36,38-39,41-48,51-52H,5-24,27-30,49-50H2,1-4H3,(H,77,78).
What are the key properties of 4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid has a molecular weight of 1084.57 g/mol, XLogP of 21.62, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-[15-[4-(2-hexyldecoxy)phenyl]-12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is sourced from PubChem (CID 132602994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).