3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene

C18H14N4S3 — CID 71502214

IUPAC3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene
SMILESCCn1c2ccsc2c2c3nsnc3c3c4sccc4n(CC)c3c21
InChIInChI=1S/C18H14N4S3/c1-3-21-9-5-7-23-17(9)11-13-14(20-25-19-13)12-16(15(11)21)22(4-2)10-6-8-24-18(10)12/h5-8H,3-4H2,1-2H3
InChIKeyFYXGXTIDSHQGOH-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.07
Rot. Bonds2

About 3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene

3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene (PubChem CID 71502214) has the molecular formula C18H14N4S3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene.

Molecular Properties

Compound Name3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene
PubChem CID71502214
Molecular FormulaC18H14N4S3
Molecular Weight382.54 g/mol
Exact Mass382.04
IUPAC Name3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene
SMILESCCn1c2ccsc2c2c3nsnc3c3c4sccc4n(CC)c3c21
InChIInChI=1S/C18H14N4S3/c1-3-21-9-5-7-23-17(9)11-13-14(20-25-19-13)12-16(15(11)21)22(4-2)10-6-8-24-18(10)12/h5-8H,3-4H2,1-2H3
InChIKeyFYXGXTIDSHQGOH-UHFFFAOYSA-N
XLogP6.07
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene?
The IUPAC name of 3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene (CID 71502214) is 3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene.
What is the SMILES notation for 3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene?
The canonical SMILES for 3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene is CCn1c2ccsc2c2c3nsnc3c3c4sccc4n(CC)c3c21.
What is the InChIKey of 3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene?
The InChIKey is FYXGXTIDSHQGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S3/c1-3-21-9-5-7-23-17(9)11-13-14(20-25-19-13)12-16(15(11)21)22(4-2)10-6-8-24-18(10)12/h5-8H,3-4H2,1-2H3.
What are the key properties of 3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene?
3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene has a molecular weight of 382.54 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,21-diethyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene is sourced from PubChem (CID 71502214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).