4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole

C58H78N2S5 — CID 58098935

IUPAC4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCC)Cc1cc2c3cc(CC(CCCCCC)CCCCCCCC)sc3c3c4cc(-c5ccc(C)c6nsnc56)sc4c4sc(C)cc4c3c2s1
InChIInChI=1S/C58H78N2S5/c1-7-11-15-19-21-25-29-41(27-23-17-13-9-3)34-43-36-46-47-37-44(35-42(28-24-18-14-10-4)30-26-22-20-16-12-8-2)63-56(47)52-49-38-50(45-32-31-39(5)53-54(45)60-65-59-53)64-58(49)57-48(33-40(6)61-57)51(52)55(46)62-43/h31-33,36-38,41-42H,7-30,34-35H2,1-6H3
InChIKeyIPRCBDXSCXWGRX-UHFFFAOYSA-N
MW963.61 g/mol
LogP21.75
Rot. Bonds29

About 4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole

4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole (PubChem CID 58098935) has the molecular formula C58H78N2S5 and a molecular weight of 963.61 g/mol. Its IUPAC name is 4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole
PubChem CID58098935
Molecular FormulaC58H78N2S5
Molecular Weight963.61 g/mol
Exact Mass962.48
IUPAC Name4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCC)Cc1cc2c3cc(CC(CCCCCC)CCCCCCCC)sc3c3c4cc(-c5ccc(C)c6nsnc56)sc4c4sc(C)cc4c3c2s1
InChIInChI=1S/C58H78N2S5/c1-7-11-15-19-21-25-29-41(27-23-17-13-9-3)34-43-36-46-47-37-44(35-42(28-24-18-14-10-4)30-26-22-20-16-12-8-2)63-56(47)52-49-38-50(45-32-31-39(5)53-54(45)60-65-59-53)64-58(49)57-48(33-40(6)61-57)51(52)55(46)62-43/h31-33,36-38,41-42H,7-30,34-35H2,1-6H3
InChIKeyIPRCBDXSCXWGRX-UHFFFAOYSA-N
XLogP21.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.61
LogP ≤ 521.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole (CID 58098935) is 4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole is CCCCCCCCC(CCCCCC)Cc1cc2c3cc(CC(CCCCCC)CCCCCCCC)sc3c3c4cc(-c5ccc(C)c6nsnc56)sc4c4sc(C)cc4c3c2s1.
What is the InChIKey of 4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is IPRCBDXSCXWGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H78N2S5/c1-7-11-15-19-21-25-29-41(27-23-17-13-9-3)34-43-36-46-47-37-44(35-42(28-24-18-14-10-4)30-26-22-20-16-12-8-2)63-56(47)52-49-38-50(45-32-31-39(5)53-54(45)60-65-59-53)64-58(49)57-48(33-40(6)61-57)51(52)55(46)62-43/h31-33,36-38,41-42H,7-30,34-35H2,1-6H3.
What are the key properties of 4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole?
4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 963.61 g/mol, XLogP of 21.75, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,9-bis(2-hexyldecyl)-20-methyl-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaen-15-yl]-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 58098935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).