4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

C51H43N3OS3 — CID 88533578

IUPAC4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1cc(C)cc(-n2c3cc(C)c4cccc5c6cccc7c(-c8ccc(-c9ccc(-c%10ccc(C)s%10)c%10nsnc9%10)s8)cc2c(c76)c3c45)c1
InChIInChI=1S/C51H43N3OS3/c1-5-6-7-8-9-10-23-55-33-25-29(2)24-32(27-33)54-41-26-30(3)34-13-11-14-35-36-15-12-16-37-40(28-42(54)49(47(36)37)48(41)46(34)35)45-22-21-44(57-45)39-19-18-38(43-20-17-31(4)56-43)50-51(39)53-58-52-50/h11-22,24-28H,5-10,23H2,1-4H3
InChIKeyAPZSWFQOWYQTFS-UHFFFAOYSA-N
MW810.13 g/mol
LogP15.91
Rot. Bonds12

About 4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 88533578) has the molecular formula C51H43N3OS3 and a molecular weight of 810.13 g/mol. Its IUPAC name is 4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID88533578
Molecular FormulaC51H43N3OS3
Molecular Weight810.13 g/mol
Exact Mass809.26
IUPAC Name4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1cc(C)cc(-n2c3cc(C)c4cccc5c6cccc7c(-c8ccc(-c9ccc(-c%10ccc(C)s%10)c%10nsnc9%10)s8)cc2c(c76)c3c45)c1
InChIInChI=1S/C51H43N3OS3/c1-5-6-7-8-9-10-23-55-33-25-29(2)24-32(27-33)54-41-26-30(3)34-13-11-14-35-36-15-12-16-37-40(28-42(54)49(47(36)37)48(41)46(34)35)45-22-21-44(57-45)39-19-18-38(43-20-17-31(4)56-43)50-51(39)53-58-52-50/h11-22,24-28H,5-10,23H2,1-4H3
InChIKeyAPZSWFQOWYQTFS-UHFFFAOYSA-N
XLogP15.91
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.13
LogP ≤ 515.91
H-Bond Donors ≤ 50
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-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 88533578) is 4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCOc1cc(C)cc(-n2c3cc(C)c4cccc5c6cccc7c(-c8ccc(-c9ccc(-c%10ccc(C)s%10)c%10nsnc9%10)s8)cc2c(c76)c3c45)c1.
What is the InChIKey of 4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is APZSWFQOWYQTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43N3OS3/c1-5-6-7-8-9-10-23-55-33-25-29(2)24-32(27-33)54-41-26-30(3)34-13-11-14-35-36-15-12-16-37-40(28-42(54)49(47(36)37)48(41)46(34)35)45-22-21-44(57-45)39-19-18-38(43-20-17-31(4)56-43)50-51(39)53-58-52-50/h11-22,24-28H,5-10,23H2,1-4H3.
What are the key properties of 4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 810.13 g/mol, XLogP of 15.91, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[15-methyl-12-(3-methyl-5-octoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 88533578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).