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

C48H46N2O4S3 — CID 58232976

IUPAC(E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C/c1sc(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)s3)s2)c2c1OCCO2)C(=O)O
InChIInChI=1S/C48H46N2O4S3/c1-4-6-8-10-16-32-28-41(56-45(32)31-22-24-34(25-23-31)50-38-20-14-12-18-35(38)36-19-13-15-21-39(36)50)46-33(17-11-9-7-5-2)29-42(57-46)47-44-43(53-26-27-54-44)40(55-47)30-37(49-3)48(51)52/h12-15,18-25,28-30H,4-11,16-17,26-27H2,1-2H3,(H,51,52)/b37-30+
InChIKeyMGVBMKYSSMLRBQ-GGFUHWEBSA-N
MW811.11 g/mol
LogP14.33
Rot. Bonds16

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

(E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 58232976) has the molecular formula C48H46N2O4S3 and a molecular weight of 811.11 g/mol. Its IUPAC name is (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-2-enoic acid
PubChem CID58232976
Molecular FormulaC48H46N2O4S3
Molecular Weight811.11 g/mol
Exact Mass810.26
IUPAC Name(E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C/c1sc(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)s3)s2)c2c1OCCO2)C(=O)O
InChIInChI=1S/C48H46N2O4S3/c1-4-6-8-10-16-32-28-41(56-45(32)31-22-24-34(25-23-31)50-38-20-14-12-18-35(38)36-19-13-15-21-39(36)50)46-33(17-11-9-7-5-2)29-42(57-46)47-44-43(53-26-27-54-44)40(55-47)30-37(49-3)48(51)52/h12-15,18-25,28-30H,4-11,16-17,26-27H2,1-2H3,(H,51,52)/b37-30+
InChIKeyMGVBMKYSSMLRBQ-GGFUHWEBSA-N
XLogP14.33
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.11
LogP ≤ 514.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-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)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-2-enoic acid (CID 58232976) is (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C/c1sc(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)s3)s2)c2c1OCCO2)C(=O)O.
What is the InChIKey of (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-2-enoic acid?
The InChIKey is MGVBMKYSSMLRBQ-GGFUHWEBSA-N. The full InChI is InChI=1S/C48H46N2O4S3/c1-4-6-8-10-16-32-28-41(56-45(32)31-22-24-34(25-23-31)50-38-20-14-12-18-35(38)36-19-13-15-21-39(36)50)46-33(17-11-9-7-5-2)29-42(57-46)47-44-43(53-26-27-54-44)40(55-47)30-37(49-3)48(51)52/h12-15,18-25,28-30H,4-11,16-17,26-27H2,1-2H3,(H,51,52)/b37-30+.
What are the key properties of (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-2-enoic acid?
(E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 811.11 g/mol, XLogP of 14.33, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 58232976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).