5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole

C54H38O6 — CID 91183992

IUPAC5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole
SMILESc1cc(-c2ccc3c(c2)CCO3)cc(-c2c(-c3ccc(-c4ccc5c(c4)CCO5)cc3)ccc(-c3ccc(-c4ccc5c(c4)OCO5)cc3)c2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C54H38O6/c1-2-37(39-13-19-48-42(27-39)23-25-56-48)28-43(3-1)53-45(35-8-4-33(5-9-35)38-12-18-47-41(26-38)22-24-55-47)16-17-46(54(53)44-15-21-50-52(30-44)60-32-58-50)36-10-6-34(7-11-36)40-14-20-49-51(29-40)59-31-57-49/h1-21,26-30H,22-25,31-32H2
InChIKeyBWIIKCPGFHXLER-UHFFFAOYSA-N
MW782.89 g/mol
LogP12.68
Rot. Bonds7

About 5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole

5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole (PubChem CID 91183992) has the molecular formula C54H38O6 and a molecular weight of 782.89 g/mol. Its IUPAC name is 5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole
PubChem CID91183992
Molecular FormulaC54H38O6
Molecular Weight782.89 g/mol
Exact Mass782.27
IUPAC Name5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole
SMILESc1cc(-c2ccc3c(c2)CCO3)cc(-c2c(-c3ccc(-c4ccc5c(c4)CCO5)cc3)ccc(-c3ccc(-c4ccc5c(c4)OCO5)cc3)c2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C54H38O6/c1-2-37(39-13-19-48-42(27-39)23-25-56-48)28-43(3-1)53-45(35-8-4-33(5-9-35)38-12-18-47-41(26-38)22-24-55-47)16-17-46(54(53)44-15-21-50-52(30-44)60-32-58-50)36-10-6-34(7-11-36)40-14-20-49-51(29-40)59-31-57-49/h1-21,26-30H,22-25,31-32H2
InChIKeyBWIIKCPGFHXLER-UHFFFAOYSA-N
XLogP12.68
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.89
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole?
The IUPAC name of 5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole (CID 91183992) is 5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole?
The canonical SMILES for 5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole is c1cc(-c2ccc3c(c2)CCO3)cc(-c2c(-c3ccc(-c4ccc5c(c4)CCO5)cc3)ccc(-c3ccc(-c4ccc5c(c4)OCO5)cc3)c2-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole?
The InChIKey is BWIIKCPGFHXLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38O6/c1-2-37(39-13-19-48-42(27-39)23-25-56-48)28-43(3-1)53-45(35-8-4-33(5-9-35)38-12-18-47-41(26-38)22-24-55-47)16-17-46(54(53)44-15-21-50-52(30-44)60-32-58-50)36-10-6-34(7-11-36)40-14-20-49-51(29-40)59-31-57-49/h1-21,26-30H,22-25,31-32H2.
What are the key properties of 5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole?
5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole has a molecular weight of 782.89 g/mol, XLogP of 12.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1,3-benzodioxol-5-yl)-3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-4-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]phenyl]phenyl]-1,3-benzodioxole is sourced from PubChem (CID 91183992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).