5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene

C50H30S — CID 122426610

About 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene

5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 122426610) has the molecular formula C50H30S and a molecular weight of 662.86 g/mol. Its IUPAC name is 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 122426610
• Molecular Formula: C50H30S
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.21
• IUPAC Name: 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: c1cc(-c2ccc3c(c2)c2ccccc2c2c4ccccc4sc32)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1
• InChI: InChI=1S/C50H30S/c1-2-17-35-31(13-1)14-12-25-37(35)48-41-22-7-5-20-39(41)47(40-21-6-8-23-42(40)48)34-16-11-15-32(29-34)33-27-28-43-45(30-33)36-18-3-4-19-38(36)49-44-24-9-10-26-46(44)51-50(43)49/h1-30H
• InChIKey: UFQOSKAXTHHQDD-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-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene (CID 122426610) is 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene is c1cc(-c2ccc3c(c2)c2ccccc2c2c4ccccc4sc32)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1.

What is the InChIKey of 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?

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

What are the key properties of 5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?

5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene 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-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 122426610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).