(E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

C48H46N2O4S3 — CID 58232971

IUPAC(E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(-c2sc(-c3sc(/C=C(\C#N)C(=O)O)cc3CCCCCC)c3c2OCCO3)sc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C48H46N2O4S3/c1-3-5-7-9-15-32-27-36(28-34(30-49)48(51)52)55-45(32)47-43-42(53-25-26-54-43)46(57-47)41-29-33(16-10-8-6-4-2)44(56-41)31-21-23-35(24-22-31)50-39-19-13-11-17-37(39)38-18-12-14-20-40(38)50/h11-14,17-24,27-29H,3-10,15-16,25-26H2,1-2H3,(H,51,52)/b34-28+
InChIKeyCNMVTDTVZKQWTA-CDSHQWRTSA-N
MW811.11 g/mol
LogP13.98
Rot. Bonds16

About (E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 58232971) has the molecular formula C48H46N2O4S3 and a molecular weight of 811.11 g/mol. Its IUPAC name is (E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID58232971
Molecular FormulaC48H46N2O4S3
Molecular Weight811.11 g/mol
Exact Mass810.26
IUPAC Name(E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(-c2sc(-c3sc(/C=C(\C#N)C(=O)O)cc3CCCCCC)c3c2OCCO3)sc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C48H46N2O4S3/c1-3-5-7-9-15-32-27-36(28-34(30-49)48(51)52)55-45(32)47-43-42(53-25-26-54-43)46(57-47)41-29-33(16-10-8-6-4-2)44(56-41)31-21-23-35(24-22-31)50-39-19-13-11-17-37(39)38-18-12-14-20-40(38)50/h11-14,17-24,27-29H,3-10,15-16,25-26H2,1-2H3,(H,51,52)/b34-28+
InChIKeyCNMVTDTVZKQWTA-CDSHQWRTSA-N
XLogP13.98
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.11
LogP ≤ 513.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid with MolForge

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Related Compounds

CID 102525071
CID 102525071
CID 134846482
CID 134846482
CID 139594031
CID 139594031
CID 71697176
CID 71697176
CID 71697262
CID 71697262
CID 71697263
CID 71697263
CID 58232976
CID 58232976
CID 58232977
CID 58232977
CID 58232979
CID 58232979
CID 58232993
CID 58232993
CID 58233014
CID 58233014
CID 58233019
CID 58233019

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 58232971) is (E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCc1cc(-c2sc(-c3sc(/C=C(\C#N)C(=O)O)cc3CCCCCC)c3c2OCCO3)sc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of (E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is CNMVTDTVZKQWTA-CDSHQWRTSA-N. The full InChI is InChI=1S/C48H46N2O4S3/c1-3-5-7-9-15-32-27-36(28-34(30-49)48(51)52)55-45(32)47-43-42(53-25-26-54-43)46(57-47)41-29-33(16-10-8-6-4-2)44(56-41)31-21-23-35(24-22-31)50-39-19-13-11-17-37(39)38-18-12-14-20-40(38)50/h11-14,17-24,27-29H,3-10,15-16,25-26H2,1-2H3,(H,51,52)/b34-28+.
What are the key properties of (E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 811.11 g/mol, XLogP of 13.98, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[7-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 58232971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).