3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene

C22H14N4S5 — CID 166450289

IUPAC3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
SMILESCc1csc2c1sc1c3c4nsnc4c4c5sc6c(C)csc6c5n(C)c4c3n(C)c21
InChIInChI=1S/C22H14N4S5/c1-7-5-27-21-15-19(29-17(7)21)9-11-12(24-31-23-11)10-14(13(9)25(15)3)26(4)16-20(10)30-18-8(2)6-28-22(16)18/h5-6H,1-4H3
InChIKeyDHXXDISHCIHHQP-UHFFFAOYSA-N
MW494.72 g/mol
LogP8.15
Rot. Bonds

About 3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene

3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene (PubChem CID 166450289) has the molecular formula C22H14N4S5 and a molecular weight of 494.72 g/mol. Its IUPAC name is 3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene.

Molecular Properties

Compound Name3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
PubChem CID166450289
Molecular FormulaC22H14N4S5
Molecular Weight494.72 g/mol
Exact Mass493.98
IUPAC Name3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
SMILESCc1csc2c1sc1c3c4nsnc4c4c5sc6c(C)csc6c5n(C)c4c3n(C)c21
InChIInChI=1S/C22H14N4S5/c1-7-5-27-21-15-19(29-17(7)21)9-11-12(24-31-23-11)10-14(13(9)25(15)3)26(4)16-20(10)30-18-8(2)6-28-22(16)18/h5-6H,1-4H3
InChIKeyDHXXDISHCIHHQP-UHFFFAOYSA-N
XLogP8.15
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?
The IUPAC name of 3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene (CID 166450289) is 3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene.
What is the SMILES notation for 3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?
The canonical SMILES for 3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene is Cc1csc2c1sc1c3c4nsnc4c4c5sc6c(C)csc6c5n(C)c4c3n(C)c21.
What is the InChIKey of 3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?
The InChIKey is DHXXDISHCIHHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4S5/c1-7-5-27-21-15-19(29-17(7)21)9-11-12(24-31-23-11)10-14(13(9)25(15)3)26(4)16-20(10)30-18-8(2)6-28-22(16)18/h5-6H,1-4H3.
What are the key properties of 3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene?
3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene has a molecular weight of 494.72 g/mol, XLogP of 8.15, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,22,27-tetramethyl-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene is sourced from PubChem (CID 166450289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).