(4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene

C48H34OS — CID 130212716

IUPAC(4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene
SMILESC=C(/C=C\C(=C)c1c2ccccc2c(-c2ccccc2)c2ccccc12)/C(C)=C/C=C1\Cc2c(c3oc4ccccc4c3c3ccccc23)S1
InChIInChI=1S/C48H34OS/c1-30(25-26-32(3)44-37-19-9-11-21-39(37)45(33-15-5-4-6-16-33)40-22-12-10-20-38(40)44)31(2)27-28-34-29-42-35-17-7-8-18-36(35)46-41-23-13-14-24-43(41)49-47(46)48(42)50-34/h4-28H,1,3,29H2,2H3/b26-25-,31-27+,34-28+
InChIKeyXWZIIQVVORFOQS-CCLNOWNISA-N
MW658.87 g/mol
LogP14.02
Rot. Bonds6

About (4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene

(4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene (PubChem CID 130212716) has the molecular formula C48H34OS and a molecular weight of 658.87 g/mol. Its IUPAC name is (4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene.

Molecular Properties

Compound Name(4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene
PubChem CID130212716
Molecular FormulaC48H34OS
Molecular Weight658.87 g/mol
Exact Mass658.23
IUPAC Name(4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene
SMILESC=C(/C=C\C(=C)c1c2ccccc2c(-c2ccccc2)c2ccccc12)/C(C)=C/C=C1\Cc2c(c3oc4ccccc4c3c3ccccc23)S1
InChIInChI=1S/C48H34OS/c1-30(25-26-32(3)44-37-19-9-11-21-39(37)45(33-15-5-4-6-16-33)40-22-12-10-20-38(40)44)31(2)27-28-34-29-42-35-17-7-8-18-36(35)46-41-23-13-14-24-43(41)49-47(46)48(42)50-34/h4-28H,1,3,29H2,2H3/b26-25-,31-27+,34-28+
InChIKeyXWZIIQVVORFOQS-CCLNOWNISA-N
XLogP14.02
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene 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 (4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene?
The IUPAC name of (4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene (CID 130212716) is (4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene.
What is the SMILES notation for (4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene?
The canonical SMILES for (4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene is C=C(/C=C\C(=C)c1c2ccccc2c(-c2ccccc2)c2ccccc12)/C(C)=C/C=C1\Cc2c(c3oc4ccccc4c3c3ccccc23)S1.
What is the InChIKey of (4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene?
The InChIKey is XWZIIQVVORFOQS-CCLNOWNISA-N. The full InChI is InChI=1S/C48H34OS/c1-30(25-26-32(3)44-37-19-9-11-21-39(37)45(33-15-5-4-6-16-33)40-22-12-10-20-38(40)44)31(2)27-28-34-29-42-35-17-7-8-18-36(35)46-41-23-13-14-24-43(41)49-47(46)48(42)50-34/h4-28H,1,3,29H2,2H3/b26-25-,31-27+,34-28+.
What are the key properties of (4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene?
(4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene has a molecular weight of 658.87 g/mol, XLogP of 14.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene is sourced from PubChem (CID 130212716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).