11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene

C42H24OS — CID 130190400

About 11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene

11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene (PubChem CID 130190400) has the molecular formula C42H24OS and a molecular weight of 576.72 g/mol. Its IUPAC name is 11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
• PubChem CID: 130190400
• Molecular Formula: C42H24OS
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.15
• IUPAC Name: 11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3cc4oc5c6ccccc6ccc5c4c4sc5ccccc5c34)c3ccccc23)cc1
• InChI: InChI=1S/C42H24OS/c1-2-13-26(14-3-1)37-28-16-6-8-18-30(28)38(31-19-9-7-17-29(31)37)34-24-35-40(42-39(34)32-20-10-11-21-36(32)44-42)33-23-22-25-12-4-5-15-27(25)41(33)43-35/h1-24H
• InChIKey: IAYJWUBDRSRVNN-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 11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

The IUPAC name of 11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene (CID 130190400) is 11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene.

What is the SMILES notation for 11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

The canonical SMILES for 11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene is c1ccc(-c2c3ccccc3c(-c3cc4oc5c6ccccc6ccc5c4c4sc5ccccc5c34)c3ccccc23)cc1.

What is the InChIKey of 11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

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

What are the key properties of 11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-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 11-(10-phenylanthracen-9-yl)-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 130190400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).