3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole

C25H19NO4S2 — CID 66617260

IUPAC3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole
SMILESCn1c2ccc(-c3scc4c3OCCO4)cc2c2cc(-c3scc4c3OCCO4)ccc21
InChIInChI=1S/C25H19NO4S2/c1-26-18-4-2-14(24-22-20(12-31-24)27-6-8-29-22)10-16(18)17-11-15(3-5-19(17)26)25-23-21(13-32-25)28-7-9-30-23/h2-5,10-13H,6-9H2,1H3
InChIKeyCXBGQZLCPSKFGZ-UHFFFAOYSA-N
MW461.56 g/mol
LogP6.33
Rot. Bonds2

About 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole

3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole (PubChem CID 66617260) has the molecular formula C25H19NO4S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole.

Molecular Properties

Compound Name3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole
PubChem CID66617260
Molecular FormulaC25H19NO4S2
Molecular Weight461.56 g/mol
Exact Mass461.08
IUPAC Name3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole
SMILESCn1c2ccc(-c3scc4c3OCCO4)cc2c2cc(-c3scc4c3OCCO4)ccc21
InChIInChI=1S/C25H19NO4S2/c1-26-18-4-2-14(24-22-20(12-31-24)27-6-8-29-22)10-16(18)17-11-15(3-5-19(17)26)25-23-21(13-32-25)28-7-9-30-23/h2-5,10-13H,6-9H2,1H3
InChIKeyCXBGQZLCPSKFGZ-UHFFFAOYSA-N
XLogP6.33
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole?
The IUPAC name of 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole (CID 66617260) is 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole.
What is the SMILES notation for 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole?
The canonical SMILES for 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole is Cn1c2ccc(-c3scc4c3OCCO4)cc2c2cc(-c3scc4c3OCCO4)ccc21.
What is the InChIKey of 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole?
The InChIKey is CXBGQZLCPSKFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO4S2/c1-26-18-4-2-14(24-22-20(12-31-24)27-6-8-29-22)10-16(18)17-11-15(3-5-19(17)26)25-23-21(13-32-25)28-7-9-30-23/h2-5,10-13H,6-9H2,1H3.
What are the key properties of 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole?
3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole has a molecular weight of 461.56 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-methylcarbazole is sourced from PubChem (CID 66617260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).