5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene

C50H30S — CID 147541455

About 5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene

5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene (PubChem CID 147541455) has the molecular formula C50H30S and a molecular weight of 662.86 g/mol. Its IUPAC name is 5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene.

Molecular Properties

• Compound Name: 5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
• PubChem CID: 147541455
• Molecular Formula: C50H30S
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.21
• IUPAC Name: 5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
• SMILES: c1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc5c(c4)c4ccccc4c4c5ccc5c6ccccc6sc54)c4ccccc34)c2)cc1
• InChI: InChI=1S/C50H30S/c1-2-13-31(14-3-1)32-15-12-16-33(29-32)47-39-20-6-8-22-41(39)48(42-23-9-7-21-40(42)47)34-25-26-36-43-27-28-44-37-18-10-11-24-46(37)51-50(44)49(43)38-19-5-4-17-35(38)45(36)30-34/h1-30H
• InChIKey: FOZNPPXDYWIVMI-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene?

The IUPAC name of 5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene (CID 147541455) is 5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene.

What is the SMILES notation for 5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene?

The canonical SMILES for 5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene is c1ccc(-c2cccc(-c3c4ccccc4c(-c4ccc5c(c4)c4ccccc4c4c5ccc5c6ccccc6sc54)c4ccccc34)c2)cc1.

What is the InChIKey of 5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene?

The InChIKey is FOZNPPXDYWIVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30S/c1-2-13-31(14-3-1)32-15-12-16-33(29-32)47-39-20-6-8-22-41(39)48(42-23-9-7-21-40(42)47)34-25-26-36-43-27-28-44-37-18-10-11-24-46(37)51-50(44)49(43)38-19-5-4-17-35(38)45(36)30-34/h1-30H.

What are the key properties of 5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene?

5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene has a molecular weight of 662.86 g/mol, XLogP of 14.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene is sourced from PubChem (CID 147541455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).