17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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

C54H32S — CID 122415687

About 17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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

17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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 122415687) has the molecular formula C54H32S and a molecular weight of 712.92 g/mol. Its IUPAC name is 17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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: 17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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: 122415687
• Molecular Formula: C54H32S
• Molecular Weight: 712.92 g/mol
• Exact Mass: 712.22
• IUPAC Name: 17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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: c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6sc7c8ccccc8c8ccccc8c7c6c5)c5ccccc45)c4ccccc34)ccc2c1
• InChI: InChI=1S/C54H32S/c1-2-14-34-31-36(26-25-33(34)13-1)51-43-20-8-10-22-45(43)52(46-23-11-9-21-44(46)51)47-29-28-37(38-15-3-4-16-39(38)47)35-27-30-50-49(32-35)53-42-19-7-5-17-40(42)41-18-6-12-24-48(41)54(53)55-50/h1-32H
• InChIKey: NNGGMTQDAJGRIA-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.92
LogP ≤ 5	15.97
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 17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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 17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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 122415687) is 17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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 17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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 17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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 c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6sc7c8ccccc8c8ccccc8c7c6c5)c5ccccc45)c4ccccc34)ccc2c1.

What is the InChIKey of 17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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 NNGGMTQDAJGRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32S/c1-2-14-34-31-36(26-25-33(34)13-1)51-43-20-8-10-22-45(43)52(46-23-11-9-21-44(46)51)47-29-28-37(38-15-3-4-16-39(38)47)35-27-30-50-49(32-35)53-42-19-7-5-17-40(42)41-18-6-12-24-48(41)54(53)55-50/h1-32H.

What are the key properties of 17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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?

17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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 712.92 g/mol, XLogP of 15.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-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 122415687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).