3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene

C26H18N2S3 — CID 102590938

IUPAC3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
SMILESCc1ccc(-n2c3ccsc3c3sc4c5sccc5n(-c5ccc(C)cc5)c4c32)cc1
InChIInChI=1S/C26H18N2S3/c1-15-3-7-17(8-4-15)27-19-11-13-29-23(19)25-21(27)22-26(31-25)24-20(12-14-30-24)28(22)18-9-5-16(2)6-10-18/h3-14H,1-2H3
InChIKeyQLNXEKCZYGEZGX-UHFFFAOYSA-N
MW454.65 g/mol
LogP8.68
Rot. Bonds2

About 3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene

3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene (PubChem CID 102590938) has the molecular formula C26H18N2S3 and a molecular weight of 454.65 g/mol. Its IUPAC name is 3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene.

Molecular Properties

Compound Name3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
PubChem CID102590938
Molecular FormulaC26H18N2S3
Molecular Weight454.65 g/mol
Exact Mass454.06
IUPAC Name3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
SMILESCc1ccc(-n2c3ccsc3c3sc4c5sccc5n(-c5ccc(C)cc5)c4c32)cc1
InChIInChI=1S/C26H18N2S3/c1-15-3-7-17(8-4-15)27-19-11-13-29-23(19)25-21(27)22-26(31-25)24-20(12-14-30-24)28(22)18-9-5-16(2)6-10-18/h3-14H,1-2H3
InChIKeyQLNXEKCZYGEZGX-UHFFFAOYSA-N
XLogP8.68
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
The IUPAC name of 3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene (CID 102590938) is 3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene.
What is the SMILES notation for 3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
The canonical SMILES for 3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene is Cc1ccc(-n2c3ccsc3c3sc4c5sccc5n(-c5ccc(C)cc5)c4c32)cc1.
What is the InChIKey of 3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
The InChIKey is QLNXEKCZYGEZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2S3/c1-15-3-7-17(8-4-15)27-19-11-13-29-23(19)25-21(27)22-26(31-25)24-20(12-14-30-24)28(22)18-9-5-16(2)6-10-18/h3-14H,1-2H3.
What are the key properties of 3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene?
3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene has a molecular weight of 454.65 g/mol, XLogP of 8.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-bis(4-methylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene is sourced from PubChem (CID 102590938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).