2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile

C39H35NO4 — CID 54188336

IUPAC2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile
SMILESCc1c(CC(c2ccccc2)(c2ccccc2)C(C)(C)C)c(CC#N)c(-c2ccc3c(c2)OCO3)c2c3c(ccc12)OCO3
InChIInChI=1S/C39H35NO4/c1-25-29-16-18-33-37(44-24-42-33)36(29)35(26-15-17-32-34(21-26)43-23-41-32)30(19-20-40)31(25)22-39(38(2,3)4,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-18,21H,19,22-24H2,1-4H3
InChIKeyPGSFOBXCJKPDFD-UHFFFAOYSA-N
MW581.71 g/mol
LogP8.91
Rot. Bonds6

About 2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile

2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile (PubChem CID 54188336) has the molecular formula C39H35NO4 and a molecular weight of 581.71 g/mol. Its IUPAC name is 2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile.

Molecular Properties

Compound Name2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile
PubChem CID54188336
Molecular FormulaC39H35NO4
Molecular Weight581.71 g/mol
Exact Mass581.26
IUPAC Name2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile
SMILESCc1c(CC(c2ccccc2)(c2ccccc2)C(C)(C)C)c(CC#N)c(-c2ccc3c(c2)OCO3)c2c3c(ccc12)OCO3
InChIInChI=1S/C39H35NO4/c1-25-29-16-18-33-37(44-24-42-33)36(29)35(26-15-17-32-34(21-26)43-23-41-32)30(19-20-40)31(25)22-39(38(2,3)4,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-18,21H,19,22-24H2,1-4H3
InChIKeyPGSFOBXCJKPDFD-UHFFFAOYSA-N
XLogP8.91
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile?
The IUPAC name of 2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile (CID 54188336) is 2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile.
What is the SMILES notation for 2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile?
The canonical SMILES for 2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile is Cc1c(CC(c2ccccc2)(c2ccccc2)C(C)(C)C)c(CC#N)c(-c2ccc3c(c2)OCO3)c2c3c(ccc12)OCO3.
What is the InChIKey of 2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile?
The InChIKey is PGSFOBXCJKPDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NO4/c1-25-29-16-18-33-37(44-24-42-33)36(29)35(26-15-17-32-34(21-26)43-23-41-32)30(19-20-40)31(25)22-39(38(2,3)4,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-18,21H,19,22-24H2,1-4H3.
What are the key properties of 2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile?
2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile has a molecular weight of 581.71 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1,3-benzodioxol-5-yl)-7-(3,3-dimethyl-2,2-diphenylbutyl)-6-methylbenzo[g][1,3]benzodioxol-8-yl]acetonitrile is sourced from PubChem (CID 54188336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).