20-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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

C52H30OS — CID 130190476

About 20-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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 130190476) has the molecular formula C52H30OS and a molecular weight of 702.88 g/mol. Its IUPAC name is 20-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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: 130190476
• Molecular Formula: C52H30OS
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.20
• IUPAC Name: 20-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)sc4c5ccc5oc6ccc7ccccc7c6c54)c4ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C52H30OS/c1-2-12-31(13-3-1)34-25-26-43(37-17-7-6-16-36(34)37)49-41-20-10-8-18-39(41)48(40-19-9-11-21-42(40)49)33-22-24-38-44-27-29-46-51(52(44)54-47(38)30-33)50-35-15-5-4-14-32(35)23-28-45(50)53-46/h1-30H
• InChIKey: LDTQWSWZUGXBRH-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	15.57
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-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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 130190476) is 20-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)sc4c5ccc5oc6ccc7ccccc7c6c54)c4ccccc34)c3ccccc23)cc1.

What is the InChIKey of 20-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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 LDTQWSWZUGXBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30OS/c1-2-12-31(13-3-1)34-25-26-43(37-17-7-6-16-36(34)37)49-41-20-10-8-18-39(41)48(40-19-9-11-21-42(40)49)33-22-24-38-44-27-29-46-51(52(44)54-47(38)30-33)50-35-15-5-4-14-32(35)23-28-45(50)53-46/h1-30H.

What are the key properties of 20-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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 702.88 g/mol, XLogP of 15.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-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 130190476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).