8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene

C21H18N2S2 — CID 102070484

IUPAC8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene
SMILESCc1sc2c3sc(C)c(C)c3c3[nH]c(-c4ccccc4)nc3c2c1C
InChIInChI=1S/C21H18N2S2/c1-10-12(3)24-19-15(10)17-18(16-11(2)13(4)25-20(16)19)23-21(22-17)14-8-6-5-7-9-14/h5-9H,1-4H3,(H,22,23)
InChIKeyYBWBTTCLPNCWQU-UHFFFAOYSA-N
MW362.52 g/mol
LogP6.89
Rot. Bonds1

About 8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene

8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene (PubChem CID 102070484) has the molecular formula C21H18N2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene.

Molecular Properties

Compound Name8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene
PubChem CID102070484
Molecular FormulaC21H18N2S2
Molecular Weight362.52 g/mol
Exact Mass362.09
IUPAC Name8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene
SMILESCc1sc2c3sc(C)c(C)c3c3[nH]c(-c4ccccc4)nc3c2c1C
InChIInChI=1S/C21H18N2S2/c1-10-12(3)24-19-15(10)17-18(16-11(2)13(4)25-20(16)19)23-21(22-17)14-8-6-5-7-9-14/h5-9H,1-4H3,(H,22,23)
InChIKeyYBWBTTCLPNCWQU-UHFFFAOYSA-N
XLogP6.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene?
The IUPAC name of 8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene (CID 102070484) is 8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene.
What is the SMILES notation for 8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene?
The canonical SMILES for 8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene is Cc1sc2c3sc(C)c(C)c3c3[nH]c(-c4ccccc4)nc3c2c1C.
What is the InChIKey of 8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene?
The InChIKey is YBWBTTCLPNCWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2S2/c1-10-12(3)24-19-15(10)17-18(16-11(2)13(4)25-20(16)19)23-21(22-17)14-8-6-5-7-9-14/h5-9H,1-4H3,(H,22,23).
What are the key properties of 8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene?
8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene has a molecular weight of 362.52 g/mol, XLogP of 6.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,14,15-tetramethyl-4-phenyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene is sourced from PubChem (CID 102070484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).