5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene

C52H34S2 — CID 163644189

About 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene

5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene (PubChem CID 163644189) has the molecular formula C52H34S2 and a molecular weight of 722.98 g/mol. Its IUPAC name is 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene.

Molecular Properties

• Compound Name: 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene
• PubChem CID: 163644189
• Molecular Formula: C52H34S2
• Molecular Weight: 722.98 g/mol
• Exact Mass: 722.21
• IUPAC Name: 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene
• SMILES: C1=CC2=CC=C(c3c4ccccc4c(-c4cccc(-c5ccc6sc7ccc8cc9c%10c(sc9cc8c7c6c5)C=CCC%10)c4)c4ccccc34)CC2C=C1
• InChI: InChI=1S/C52H34S2/c1-2-11-32-26-37(21-20-31(32)10-1)51-41-17-5-3-15-39(41)50(40-16-4-6-18-42(40)51)36-13-9-12-33(27-36)34-22-24-47-45(28-34)52-43-30-49-44(29-35(43)23-25-48(52)53-47)38-14-7-8-19-46(38)54-49/h1-6,8-13,15-25,27-30,32H,7,14,26H2
• InChIKey: VLCMLNXHAIGSBF-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.98
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene?

The IUPAC name of 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene (CID 163644189) is 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene.

What is the SMILES notation for 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene?

The canonical SMILES for 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene is C1=CC2=CC=C(c3c4ccccc4c(-c4cccc(-c5ccc6sc7ccc8cc9c%10c(sc9cc8c7c6c5)C=CCC%10)c4)c4ccccc34)CC2C=C1.

What is the InChIKey of 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene?

The InChIKey is VLCMLNXHAIGSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34S2/c1-2-11-32-26-37(21-20-31(32)10-1)51-41-17-5-3-15-39(41)50(40-16-4-6-18-42(40)51)36-13-9-12-33(27-36)34-22-24-47-45(28-34)52-43-30-49-44(29-35(43)23-25-48(52)53-47)38-14-7-8-19-46(38)54-49/h1-6,8-13,15-25,27-30,32H,7,14,26H2.

What are the key properties of 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene?

5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene has a molecular weight of 722.98 g/mol, XLogP of 15.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[10-(1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16(21),19-decaene is sourced from PubChem (CID 163644189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).