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

C48H48N2O4S3 — CID 58233019

IUPAC(E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1cc(CCCCCC)c(C2SC(c3ccc(-n4c5ccccc5c5ccccc54)cc3)=C3OCCOC32)s1
InChIInChI=1S/C48H48N2O4S3/c1-3-5-7-9-15-32-27-36(28-34(30-49)48(51)52)55-44(32)41-29-33(16-10-8-6-4-2)46(56-41)47-43-42(53-25-26-54-43)45(57-47)31-21-23-35(24-22-31)50-39-19-13-11-17-37(39)38-18-12-14-20-40(38)50/h11-14,17-24,27-29,43,47H,3-10,15-16,25-26H2,1-2H3,(H,51,52)/b34-28+
InChIKeyGROZTIUSHOPPDU-CDSHQWRTSA-N
MW813.12 g/mol
LogP13.38
Rot. Bonds16

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

(E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 58233019) has the molecular formula C48H48N2O4S3 and a molecular weight of 813.12 g/mol. Its IUPAC name is (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID58233019
Molecular FormulaC48H48N2O4S3
Molecular Weight813.12 g/mol
Exact Mass812.28
IUPAC Name(E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1cc(CCCCCC)c(C2SC(c3ccc(-n4c5ccccc5c5ccccc54)cc3)=C3OCCOC32)s1
InChIInChI=1S/C48H48N2O4S3/c1-3-5-7-9-15-32-27-36(28-34(30-49)48(51)52)55-44(32)41-29-33(16-10-8-6-4-2)46(56-41)47-43-42(53-25-26-54-43)45(57-47)31-21-23-35(24-22-31)50-39-19-13-11-17-37(39)38-18-12-14-20-40(38)50/h11-14,17-24,27-29,43,47H,3-10,15-16,25-26H2,1-2H3,(H,51,52)/b34-28+
InChIKeyGROZTIUSHOPPDU-CDSHQWRTSA-N
XLogP13.38
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.12
LogP ≤ 513.38
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-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 58233019) is (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1cc(CCCCCC)c(C2SC(c3ccc(-n4c5ccccc5c5ccccc54)cc3)=C3OCCOC32)s1.
What is the InChIKey of (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is GROZTIUSHOPPDU-CDSHQWRTSA-N. The full InChI is InChI=1S/C48H48N2O4S3/c1-3-5-7-9-15-32-27-36(28-34(30-49)48(51)52)55-44(32)41-29-33(16-10-8-6-4-2)46(56-41)47-43-42(53-25-26-54-43)45(57-47)31-21-23-35(24-22-31)50-39-19-13-11-17-37(39)38-18-12-14-20-40(38)50/h11-14,17-24,27-29,43,47H,3-10,15-16,25-26H2,1-2H3,(H,51,52)/b34-28+.
What are the key properties of (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 813.12 g/mol, XLogP of 13.38, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 58233019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).