5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C45H44O4S2 — CID 163779586

IUPAC5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCC(C)(C)c1ccc(-c2sc(-c3ccc(-c4ccc(-c5sc(-c6ccc(C(C)(C)C)cc6)c6c5OCCO6)cc4)cc3)c3c2OCCO3)cc1
InChIInChI=1S/C45H44O4S2/c1-7-45(5,6)35-22-18-33(19-23-35)43-39-37(47-25-27-49-39)41(51-43)31-14-10-29(11-15-31)28-8-12-30(13-9-28)40-36-38(48-26-24-46-36)42(50-40)32-16-20-34(21-17-32)44(2,3)4/h8-23H,7,24-27H2,1-6H3
InChIKeyMNNAYBCUFKKNLW-UHFFFAOYSA-N
MW712.98 g/mol
LogP12.67
Rot. Bonds7

About 5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 163779586) has the molecular formula C45H44O4S2 and a molecular weight of 712.98 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID163779586
Molecular FormulaC45H44O4S2
Molecular Weight712.98 g/mol
Exact Mass712.27
IUPAC Name5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCC(C)(C)c1ccc(-c2sc(-c3ccc(-c4ccc(-c5sc(-c6ccc(C(C)(C)C)cc6)c6c5OCCO6)cc4)cc3)c3c2OCCO3)cc1
InChIInChI=1S/C45H44O4S2/c1-7-45(5,6)35-22-18-33(19-23-35)43-39-37(47-25-27-49-39)41(51-43)31-14-10-29(11-15-31)28-8-12-30(13-9-28)40-36-38(48-26-24-46-36)42(50-40)32-16-20-34(21-17-32)44(2,3)4/h8-23H,7,24-27H2,1-6H3
InChIKeyMNNAYBCUFKKNLW-UHFFFAOYSA-N
XLogP12.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.98
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 163779586) is 5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCC(C)(C)c1ccc(-c2sc(-c3ccc(-c4ccc(-c5sc(-c6ccc(C(C)(C)C)cc6)c6c5OCCO6)cc4)cc3)c3c2OCCO3)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is MNNAYBCUFKKNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44O4S2/c1-7-45(5,6)35-22-18-33(19-23-35)43-39-37(47-25-27-49-39)41(51-43)31-14-10-29(11-15-31)28-8-12-30(13-9-28)40-36-38(48-26-24-46-36)42(50-40)32-16-20-34(21-17-32)44(2,3)4/h8-23H,7,24-27H2,1-6H3.
What are the key properties of 5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 712.98 g/mol, XLogP of 12.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-7-[4-[4-[5-[4-(2-methylbutan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 163779586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).