18-[3-(10-naphthalen-2-ylanthracen-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

C50H30S — CID 118503594

About 18-[3-(10-naphthalen-2-ylanthracen-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-naphthalen-2-ylanthracen-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 118503594) has the molecular formula C50H30S and a molecular weight of 662.86 g/mol. Its IUPAC name is 18-[3-(10-naphthalen-2-ylanthracen-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-naphthalen-2-ylanthracen-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: 118503594
• Molecular Formula: C50H30S
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.21
• IUPAC Name: 18-[3-(10-naphthalen-2-ylanthracen-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: c1cc(-c2ccc3c(c2)sc2c4ccccc4c4ccccc4c32)cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1
• InChI: InChI=1S/C50H30S/c1-2-13-32-28-36(25-24-31(32)12-1)48-42-21-8-6-19-40(42)47(41-20-7-9-22-43(41)48)35-15-11-14-33(29-35)34-26-27-45-46(30-34)51-50-44-23-10-4-17-38(44)37-16-3-5-18-39(37)49(45)50/h1-30H
• InChIKey: OZDIJWFLZJYRGZ-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 18-[3-(10-naphthalen-2-ylanthracen-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-naphthalen-2-ylanthracen-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 118503594) is 18-[3-(10-naphthalen-2-ylanthracen-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-naphthalen-2-ylanthracen-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-naphthalen-2-ylanthracen-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 c1cc(-c2ccc3c(c2)sc2c4ccccc4c4ccccc4c32)cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)c1.

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

What are the key properties of 18-[3-(10-naphthalen-2-ylanthracen-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-naphthalen-2-ylanthracen-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 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 18-[3-(10-naphthalen-2-ylanthracen-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 118503594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).