19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene

C52H30S2 — CID 130225985

About 19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene

19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene (PubChem CID 130225985) has the molecular formula C52H30S2 and a molecular weight of 718.95 g/mol. Its IUPAC name is 19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene.

Molecular Properties

• Compound Name: 19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
• PubChem CID: 130225985
• Molecular Formula: C52H30S2
• Molecular Weight: 718.95 g/mol
• Exact Mass: 718.18
• IUPAC Name: 19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
• SMILES: c1cc(-c2ccc3sc4c(ccc5ccc6sc7ccccc7c6c54)c3c2)cc(-c2c3ccccc3cc3c(-c4cccc5ccccc45)cccc23)c1
• InChI: InChI=1S/C52H30S2/c1-3-15-37-31(10-1)12-8-18-39(37)40-19-9-20-41-44(40)30-35-11-2-4-16-38(35)49(41)36-14-7-13-33(28-36)34-24-26-47-45(29-34)42-25-22-32-23-27-48-51(50(32)52(42)54-47)43-17-5-6-21-46(43)53-48/h1-30H
• InChIKey: WIFJCJAHNBWYBO-UHFFFAOYSA-N
• XLogP: 16.04
• 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	718.95
LogP ≤ 5	16.04
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 19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?

The IUPAC name of 19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene (CID 130225985) is 19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene.

What is the SMILES notation for 19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?

The canonical SMILES for 19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene is c1cc(-c2ccc3sc4c(ccc5ccc6sc7ccccc7c6c54)c3c2)cc(-c2c3ccccc3cc3c(-c4cccc5ccccc45)cccc23)c1.

What is the InChIKey of 19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?

The InChIKey is WIFJCJAHNBWYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30S2/c1-3-15-37-31(10-1)12-8-18-39(37)40-19-9-20-41-44(40)30-35-11-2-4-16-38(35)49(41)36-14-7-13-33(28-36)34-24-26-47-45(29-34)42-25-22-32-23-27-48-51(50(32)52(42)54-47)43-17-5-6-21-46(43)53-48/h1-30H.

What are the key properties of 19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?

19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene has a molecular weight of 718.95 g/mol, XLogP of 16.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[3-(4-naphthalen-1-ylanthracen-9-yl)phenyl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene is sourced from PubChem (CID 130225985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).