18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C52H32S — CID 118503598

About 18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 118503598) has the molecular formula C52H32S and a molecular weight of 688.90 g/mol. Its IUPAC name is 18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 118503598
• Molecular Formula: C52H32S
• Molecular Weight: 688.90 g/mol
• Exact Mass: 688.22
• IUPAC Name: 18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6c(c5)sc5c7ccccc7c7ccccc7c65)c4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C52H32S/c1-2-13-33(14-3-1)34-25-27-35(28-26-34)49-42-20-7-9-22-44(42)50(45-23-10-8-21-43(45)49)38-16-12-15-36(31-38)37-29-30-47-48(32-37)53-52-46-24-11-5-18-40(46)39-17-4-6-19-41(39)51(47)52/h1-32H
• InChIKey: BODVYOWOURQWES-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.90
LogP ≤ 5	15.34
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 18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 118503598) is 18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6c(c5)sc5c7ccccc7c7ccccc7c65)c4)c4ccccc34)cc2)cc1.

What is the InChIKey of 18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is BODVYOWOURQWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32S/c1-2-13-33(14-3-1)34-25-27-35(28-26-34)49-42-20-7-9-22-44(42)50(45-23-10-8-21-43(45)49)38-16-12-15-36(31-38)37-29-30-47-48(32-37)53-52-46-24-11-5-18-40(46)39-17-4-6-19-41(39)51(47)52/h1-32H.

What are the key properties of 18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 688.90 g/mol, XLogP of 15.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 118503598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).