20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene

C48H28OS — CID 130190512

About 20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene

20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene (PubChem CID 130190512) has the molecular formula C48H28OS and a molecular weight of 652.82 g/mol. Its IUPAC name is 20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene.

Molecular Properties

• Compound Name: 20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene
• PubChem CID: 130190512
• Molecular Formula: C48H28OS
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.19
• IUPAC Name: 20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)sc4c5ccc5oc6ccc7ccccc7c6c54)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C48H28OS/c1-2-11-31(12-3-1)44-36-14-6-8-16-38(36)45(39-17-9-7-15-37(39)44)32-20-18-29(19-21-32)33-22-24-35-40-25-27-42-47(48(40)50-43(35)28-33)46-34-13-5-4-10-30(34)23-26-41(46)49-42/h1-28H
• InChIKey: WVTFBPXPTKRKQU-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	14.41
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 20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene?

The IUPAC name of 20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene (CID 130190512) is 20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene.

What is the SMILES notation for 20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene?

The canonical SMILES for 20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene is c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)sc4c5ccc5oc6ccc7ccccc7c6c54)cc3)c3ccccc23)cc1.

What is the InChIKey of 20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene?

The InChIKey is WVTFBPXPTKRKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28OS/c1-2-11-31(12-3-1)44-36-14-6-8-16-38(36)45(39-17-9-7-15-37(39)44)32-20-18-29(19-21-32)33-22-24-35-40-25-27-42-47(48(40)50-43(35)28-33)46-34-13-5-4-10-30(34)23-26-41(46)49-42/h1-28H.

What are the key properties of 20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene?

20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene has a molecular weight of 652.82 g/mol, XLogP of 14.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[4-(10-phenylanthracen-9-yl)phenyl]-12-oxa-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene is sourced from PubChem (CID 130190512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).