19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene

C55H42S — CID 130212155

About 19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene

19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene (PubChem CID 130212155) has the molecular formula C55H42S and a molecular weight of 735.01 g/mol. Its IUPAC name is 19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene.

Molecular Properties

• Compound Name: 19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
• PubChem CID: 130212155
• Molecular Formula: C55H42S
• Molecular Weight: 735.01 g/mol
• Exact Mass: 734.30
• IUPAC Name: 19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
• SMILES: C=C/C(=C\C(C=C)CC(=C)c1c2ccccc2c(-c2ccc3c(c2)-c2ccc4c(ccc5sc6ccccc6c54)c2C3(C)C)c2ccccc12)c1ccccc1
• InChI: InChI=1S/C55H42S/c1-6-35(32-36(7-2)37-17-9-8-10-18-37)31-34(3)51-39-19-11-13-21-41(39)52(42-22-14-12-20-40(42)51)38-25-29-48-47(33-38)45-27-26-43-44(54(45)55(48,4)5)28-30-50-53(43)46-23-15-16-24-49(46)56-50/h6-30,32-33,35H,1-3,31H2,4-5H3/b36-32+
• InChIKey: XUTHVQQUOMSJSU-WIKZRCHHSA-N
• XLogP: 15.96
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.01
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene?

The IUPAC name of 19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene (CID 130212155) is 19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene.

What is the SMILES notation for 19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene?

The canonical SMILES for 19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene is C=C/C(=C\C(C=C)CC(=C)c1c2ccccc2c(-c2ccc3c(c2)-c2ccc4c(ccc5sc6ccccc6c54)c2C3(C)C)c2ccccc12)c1ccccc1.

What is the InChIKey of 19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene?

The InChIKey is XUTHVQQUOMSJSU-WIKZRCHHSA-N. The full InChI is InChI=1S/C55H42S/c1-6-35(32-36(7-2)37-17-9-8-10-18-37)31-34(3)51-39-19-11-13-21-41(39)52(42-22-14-12-20-40(42)51)38-25-29-48-47(33-38)45-27-26-43-44(54(45)55(48,4)5)28-30-50-53(43)46-23-15-16-24-49(46)56-50/h6-30,32-33,35H,1-3,31H2,4-5H3/b36-32+.

What are the key properties of 19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene?

19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene has a molecular weight of 735.01 g/mol, XLogP of 15.96, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[10-[(5E)-4-ethenyl-6-phenylocta-1,5,7-trien-2-yl]anthracen-9-yl]-15,15-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene is sourced from PubChem (CID 130212155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).