(E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile

C44H42N2O7S3 — CID 88907198

IUPAC(E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile
SMILESCCCCC(CC)CN1c2ccccc2CCc2cc(-c3sc(-c4sc(-c5sc(/C=C(\C#N)C=O)c6c5OCCO6)c5c4OCCO5)c4c3OCCO4)ccc21
InChIInChI=1S/C44H42N2O7S3/c1-3-5-8-26(4-2)24-46-31-10-7-6-9-28(31)11-12-29-22-30(13-14-32(29)46)40-36-37(51-18-17-50-36)43(55-40)44-39-38(52-19-20-53-39)42(56-44)41-35-34(48-15-16-49-35)33(54-41)21-27(23-45)25-47/h6-7,9-10,13-14,21-22,25-26H,3-5,8,11-12,15-20,24H2,1-2H3/b27-21+
InChIKeyCBRIWCQEUZCNQH-SZXQPVLSSA-N
MW807.03 g/mol
LogP10.74
Rot. Bonds11

About (E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile

(E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile (PubChem CID 88907198) has the molecular formula C44H42N2O7S3 and a molecular weight of 807.03 g/mol. Its IUPAC name is (E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile
PubChem CID88907198
Molecular FormulaC44H42N2O7S3
Molecular Weight807.03 g/mol
Exact Mass806.22
IUPAC Name(E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile
SMILESCCCCC(CC)CN1c2ccccc2CCc2cc(-c3sc(-c4sc(-c5sc(/C=C(\C#N)C=O)c6c5OCCO6)c5c4OCCO5)c4c3OCCO4)ccc21
InChIInChI=1S/C44H42N2O7S3/c1-3-5-8-26(4-2)24-46-31-10-7-6-9-28(31)11-12-29-22-30(13-14-32(29)46)40-36-37(51-18-17-50-36)43(55-40)44-39-38(52-19-20-53-39)42(56-44)41-35-34(48-15-16-49-35)33(54-41)21-27(23-45)25-47/h6-7,9-10,13-14,21-22,25-26H,3-5,8,11-12,15-20,24H2,1-2H3/b27-21+
InChIKeyCBRIWCQEUZCNQH-SZXQPVLSSA-N
XLogP10.74
TPSA99.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.03
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile?
The IUPAC name of (E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile (CID 88907198) is (E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile?
The canonical SMILES for (E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile is CCCCC(CC)CN1c2ccccc2CCc2cc(-c3sc(-c4sc(-c5sc(/C=C(\C#N)C=O)c6c5OCCO6)c5c4OCCO5)c4c3OCCO4)ccc21.
What is the InChIKey of (E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile?
The InChIKey is CBRIWCQEUZCNQH-SZXQPVLSSA-N. The full InChI is InChI=1S/C44H42N2O7S3/c1-3-5-8-26(4-2)24-46-31-10-7-6-9-28(31)11-12-29-22-30(13-14-32(29)46)40-36-37(51-18-17-50-36)43(55-40)44-39-38(52-19-20-53-39)42(56-44)41-35-34(48-15-16-49-35)33(54-41)21-27(23-45)25-47/h6-7,9-10,13-14,21-22,25-26H,3-5,8,11-12,15-20,24H2,1-2H3/b27-21+.
What are the key properties of (E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile?
(E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile has a molecular weight of 807.03 g/mol, XLogP of 10.74, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile is sourced from PubChem (CID 88907198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).