19-(10-phenylanthracen-9-yl)-15-oxa-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

C42H24OS — CID 155312879

About 19-(10-phenylanthracen-9-yl)-15-oxa-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-phenylanthracen-9-yl)-15-oxa-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 155312879) has the molecular formula C42H24OS and a molecular weight of 576.72 g/mol. Its IUPAC name is 19-(10-phenylanthracen-9-yl)-15-oxa-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-phenylanthracen-9-yl)-15-oxa-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: 155312879
• Molecular Formula: C42H24OS
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.15
• IUPAC Name: 19-(10-phenylanthracen-9-yl)-15-oxa-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: c1ccc(-c2c3ccccc3c(-c3ccc4oc5c(ccc6c5ccc5sc7ccccc7c56)c4c3)c3ccccc23)cc1
• InChI: InChI=1S/C42H24OS/c1-2-10-25(11-3-1)39-27-12-4-6-14-29(27)40(30-15-7-5-13-28(30)39)26-18-22-36-35(24-26)33-20-19-31-32(42(33)43-36)21-23-38-41(31)34-16-8-9-17-37(34)44-38/h1-24H
• InChIKey: MZXFSTSBSXHFIU-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-(10-phenylanthracen-9-yl)-15-oxa-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-phenylanthracen-9-yl)-15-oxa-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 155312879) is 19-(10-phenylanthracen-9-yl)-15-oxa-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-phenylanthracen-9-yl)-15-oxa-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-phenylanthracen-9-yl)-15-oxa-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 c1ccc(-c2c3ccccc3c(-c3ccc4oc5c(ccc6c5ccc5sc7ccccc7c56)c4c3)c3ccccc23)cc1.

What is the InChIKey of 19-(10-phenylanthracen-9-yl)-15-oxa-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 MZXFSTSBSXHFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24OS/c1-2-10-25(11-3-1)39-27-12-4-6-14-29(27)40(30-15-7-5-13-28(30)39)26-18-22-36-35(24-26)33-20-19-31-32(42(33)43-36)21-23-38-41(31)34-16-8-9-17-37(34)44-38/h1-24H.

What are the key properties of 19-(10-phenylanthracen-9-yl)-15-oxa-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-phenylanthracen-9-yl)-15-oxa-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 576.72 g/mol, XLogP of 12.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(10-phenylanthracen-9-yl)-15-oxa-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 155312879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).