3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole

C46H33NOS — CID 118101280

IUPAC3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
SMILESC=C(/C=C\C=C1/COc2ccccc21)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)C(C)(C)c1ccc3c(sc4ccccc43)c1-2
InChIInChI=1S/C46H33NOS/c1-28(11-10-12-30-27-48-42-17-8-5-13-32(30)42)29-19-24-41-37(25-29)33-14-4-7-16-40(33)47(41)31-20-21-36-39(26-31)46(2,3)38-23-22-35-34-15-6-9-18-43(34)49-45(35)44(36)38/h4-26H,1,27H2,2-3H3/b11-10-,30-12+
InChIKeyJZUJYRWWPISSBJ-XCUDYPDPSA-N
MW647.84 g/mol
LogP12.50
Rot. Bonds4

About 3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole

3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole (PubChem CID 118101280) has the molecular formula C46H33NOS and a molecular weight of 647.84 g/mol. Its IUPAC name is 3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole.

Molecular Properties

Compound Name3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
PubChem CID118101280
Molecular FormulaC46H33NOS
Molecular Weight647.84 g/mol
Exact Mass647.23
IUPAC Name3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
SMILESC=C(/C=C\C=C1/COc2ccccc21)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)C(C)(C)c1ccc3c(sc4ccccc43)c1-2
InChIInChI=1S/C46H33NOS/c1-28(11-10-12-30-27-48-42-17-8-5-13-32(30)42)29-19-24-41-37(25-29)33-14-4-7-16-40(33)47(41)31-20-21-36-39(26-31)46(2,3)38-23-22-35-34-15-6-9-18-43(34)49-45(35)44(36)38/h4-26H,1,27H2,2-3H3/b11-10-,30-12+
InChIKeyJZUJYRWWPISSBJ-XCUDYPDPSA-N
XLogP12.50
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole?
The IUPAC name of 3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole (CID 118101280) is 3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole.
What is the SMILES notation for 3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole?
The canonical SMILES for 3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole is C=C(/C=C\C=C1/COc2ccccc21)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)C(C)(C)c1ccc3c(sc4ccccc43)c1-2.
What is the InChIKey of 3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole?
The InChIKey is JZUJYRWWPISSBJ-XCUDYPDPSA-N. The full InChI is InChI=1S/C46H33NOS/c1-28(11-10-12-30-27-48-42-17-8-5-13-32(30)42)29-19-24-41-37(25-29)33-14-4-7-16-40(33)47(41)31-20-21-36-39(26-31)46(2,3)38-23-22-35-34-15-6-9-18-43(34)49-45(35)44(36)38/h4-26H,1,27H2,2-3H3/b11-10-,30-12+.
What are the key properties of 3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole?
3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole has a molecular weight of 647.84 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole is sourced from PubChem (CID 118101280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).