4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C38H21NO2S2 — CID 90078446

IUPAC4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESc1ccc(-n2c3cc(-c4ccc5oc6ccccc6c5c4)sc3c3sc(-c4ccc5oc6ccccc6c5c4)cc32)cc1
InChIInChI=1S/C38H21NO2S2/c1-2-8-24(9-3-1)39-29-20-35(22-14-16-33-27(18-22)25-10-4-6-12-31(25)40-33)42-37(29)38-30(39)21-36(43-38)23-15-17-34-28(19-23)26-11-5-7-13-32(26)41-34/h1-21H
InChIKeyYDIWWYSOOQDYDC-UHFFFAOYSA-N
MW587.73 g/mol
LogP12.04
Rot. Bonds3

About 4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 90078446) has the molecular formula C38H21NO2S2 and a molecular weight of 587.73 g/mol. Its IUPAC name is 4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID90078446
Molecular FormulaC38H21NO2S2
Molecular Weight587.73 g/mol
Exact Mass587.10
IUPAC Name4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESc1ccc(-n2c3cc(-c4ccc5oc6ccccc6c5c4)sc3c3sc(-c4ccc5oc6ccccc6c5c4)cc32)cc1
InChIInChI=1S/C38H21NO2S2/c1-2-8-24(9-3-1)39-29-20-35(22-14-16-33-27(18-22)25-10-4-6-12-31(25)40-33)42-37(29)38-30(39)21-36(43-38)23-15-17-34-28(19-23)26-11-5-7-13-32(26)41-34/h1-21H
InChIKeyYDIWWYSOOQDYDC-UHFFFAOYSA-N
XLogP12.04
TPSA31.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 90078446) is 4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is c1ccc(-n2c3cc(-c4ccc5oc6ccccc6c5c4)sc3c3sc(-c4ccc5oc6ccccc6c5c4)cc32)cc1.
What is the InChIKey of 4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is YDIWWYSOOQDYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21NO2S2/c1-2-8-24(9-3-1)39-29-20-35(22-14-16-33-27(18-22)25-10-4-6-12-31(25)40-33)42-37(29)38-30(39)21-36(43-38)23-15-17-34-28(19-23)26-11-5-7-13-32(26)41-34/h1-21H.
What are the key properties of 4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 587.73 g/mol, XLogP of 12.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-di(dibenzofuran-2-yl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 90078446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).