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

C33H25NO4S2 — CID 102100214

IUPAC3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-[(4-ethenylphenyl)methyl]carbazole
SMILESC=Cc1ccc(Cn2c3ccc(-c4scc5c4OCCO5)cc3c3cc(-c4scc5c4OCCO5)ccc32)cc1
InChIInChI=1S/C33H25NO4S2/c1-2-20-3-5-21(6-4-20)17-34-26-9-7-22(32-30-28(18-39-32)35-11-13-37-30)15-24(26)25-16-23(8-10-27(25)34)33-31-29(19-40-33)36-12-14-38-31/h2-10,15-16,18-19H,1,11-14,17H2
InChIKeyOKWSMHRQDOGYQK-UHFFFAOYSA-N
MW563.70 g/mol
LogP8.49
Rot. Bonds5

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

3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-[(4-ethenylphenyl)methyl]carbazole (PubChem CID 102100214) has the molecular formula C33H25NO4S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-[(4-ethenylphenyl)methyl]carbazole.

Molecular Properties

Compound Name3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-[(4-ethenylphenyl)methyl]carbazole
PubChem CID102100214
Molecular FormulaC33H25NO4S2
Molecular Weight563.70 g/mol
Exact Mass563.12
IUPAC Name3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-[(4-ethenylphenyl)methyl]carbazole
SMILESC=Cc1ccc(Cn2c3ccc(-c4scc5c4OCCO5)cc3c3cc(-c4scc5c4OCCO5)ccc32)cc1
InChIInChI=1S/C33H25NO4S2/c1-2-20-3-5-21(6-4-20)17-34-26-9-7-22(32-30-28(18-39-32)35-11-13-37-30)15-24(26)25-16-23(8-10-27(25)34)33-31-29(19-40-33)36-12-14-38-31/h2-10,15-16,18-19H,1,11-14,17H2
InChIKeyOKWSMHRQDOGYQK-UHFFFAOYSA-N
XLogP8.49
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 58.49
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-[(4-ethenylphenyl)methyl]carbazole?
The IUPAC name of 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-[(4-ethenylphenyl)methyl]carbazole (CID 102100214) is 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-[(4-ethenylphenyl)methyl]carbazole.
What is the SMILES notation for 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-[(4-ethenylphenyl)methyl]carbazole?
The canonical SMILES for 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-[(4-ethenylphenyl)methyl]carbazole is C=Cc1ccc(Cn2c3ccc(-c4scc5c4OCCO5)cc3c3cc(-c4scc5c4OCCO5)ccc32)cc1.
What is the InChIKey of 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-[(4-ethenylphenyl)methyl]carbazole?
The InChIKey is OKWSMHRQDOGYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25NO4S2/c1-2-20-3-5-21(6-4-20)17-34-26-9-7-22(32-30-28(18-39-32)35-11-13-37-30)15-24(26)25-16-23(8-10-27(25)34)33-31-29(19-40-33)36-12-14-38-31/h2-10,15-16,18-19H,1,11-14,17H2.
What are the key properties of 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-[(4-ethenylphenyl)methyl]carbazole?
3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-9-[(4-ethenylphenyl)methyl]carbazole has a molecular weight of 563.70 g/mol, XLogP of 8.49, 5 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-[(4-ethenylphenyl)methyl]carbazole is sourced from PubChem (CID 102100214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).