4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline

C26H18N2S2 — CID 58370974

IUPAC4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-n3c4ccsc4c4sccc43)cc2)cc1
InChIInChI=1S/C26H18N2S2/c1-3-7-19(8-4-1)27(20-9-5-2-6-10-20)21-11-13-22(14-12-21)28-23-15-17-29-25(23)26-24(28)16-18-30-26/h1-18H
InChIKeyZQJLVAJWZLHMGX-UHFFFAOYSA-N
MW422.58 g/mol
LogP8.38
Rot. Bonds4

About 4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline

4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline (PubChem CID 58370974) has the molecular formula C26H18N2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline
PubChem CID58370974
Molecular FormulaC26H18N2S2
Molecular Weight422.58 g/mol
Exact Mass422.09
IUPAC Name4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-n3c4ccsc4c4sccc43)cc2)cc1
InChIInChI=1S/C26H18N2S2/c1-3-7-19(8-4-1)27(20-9-5-2-6-10-20)21-11-13-22(14-12-21)28-23-15-17-29-25(23)26-24(28)16-18-30-26/h1-18H
InChIKeyZQJLVAJWZLHMGX-UHFFFAOYSA-N
XLogP8.38
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline (CID 58370974) is 4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-n3c4ccsc4c4sccc43)cc2)cc1.
What is the InChIKey of 4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline?
The InChIKey is ZQJLVAJWZLHMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2S2/c1-3-7-19(8-4-1)27(20-9-5-2-6-10-20)21-11-13-22(14-12-21)28-23-15-17-29-25(23)26-24(28)16-18-30-26/h1-18H.
What are the key properties of 4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline?
4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline has a molecular weight of 422.58 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)-N,N-diphenylaniline is sourced from PubChem (CID 58370974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).