7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole

C84H136N2O2S3 — CID 90084929

IUPAC7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2cc3c(cc2-c2sc(C)cc21)OC(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)c1cc(-c2ccc(C)c4nsnc24)sc1-3
InChIInChI=1S/C84H136N2O2S3/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-61-83(62-56-52-48-44-40-36-32-28-24-20-16-12-8-2)74-65-70(6)89-81(74)72-66-77-73(67-76(72)87-83)82-75(68-78(90-82)71-60-59-69(5)79-80(71)86-91-85-79)84(88-77,63-57-53-49-45-41-37-33-29-25-21-17-13-9-3)64-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h59-60,65-68H,7-58,61-64H2,1-6H3
InChIKeyXVTRLADVFDJUDL-UHFFFAOYSA-N
MW1302.22 g/mol
LogP30.53
Rot. Bonds57

About 7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole

7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole (PubChem CID 90084929) has the molecular formula C84H136N2O2S3 and a molecular weight of 1302.22 g/mol. Its IUPAC name is 7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole
PubChem CID90084929
Molecular FormulaC84H136N2O2S3
Molecular Weight1302.22 g/mol
Exact Mass1300.98
IUPAC Name7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2cc3c(cc2-c2sc(C)cc21)OC(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)c1cc(-c2ccc(C)c4nsnc24)sc1-3
InChIInChI=1S/C84H136N2O2S3/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-61-83(62-56-52-48-44-40-36-32-28-24-20-16-12-8-2)74-65-70(6)89-81(74)72-66-77-73(67-76(72)87-83)82-75(68-78(90-82)71-60-59-69(5)79-80(71)86-91-85-79)84(88-77,63-57-53-49-45-41-37-33-29-25-21-17-13-9-3)64-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h59-60,65-68H,7-58,61-64H2,1-6H3
InChIKeyXVTRLADVFDJUDL-UHFFFAOYSA-N
XLogP30.53
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds57
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001302.22
LogP ≤ 530.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole (CID 90084929) is 7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole is CCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2cc3c(cc2-c2sc(C)cc21)OC(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)c1cc(-c2ccc(C)c4nsnc24)sc1-3.
What is the InChIKey of 7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole?
The InChIKey is XVTRLADVFDJUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H136N2O2S3/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-61-83(62-56-52-48-44-40-36-32-28-24-20-16-12-8-2)74-65-70(6)89-81(74)72-66-77-73(67-76(72)87-83)82-75(68-78(90-82)71-60-59-69(5)79-80(71)86-91-85-79)84(88-77,63-57-53-49-45-41-37-33-29-25-21-17-13-9-3)64-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h59-60,65-68H,7-58,61-64H2,1-6H3.
What are the key properties of 7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole?
7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole has a molecular weight of 1302.22 g/mol, XLogP of 30.53, 57 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 90084929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).