6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

C48H28S2 — CID 122427284

About 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (PubChem CID 122427284) has the molecular formula C48H28S2 and a molecular weight of 668.89 g/mol. Its IUPAC name is 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
• PubChem CID: 122427284
• Molecular Formula: C48H28S2
• Molecular Weight: 668.89 g/mol
• Exact Mass: 668.16
• IUPAC Name: 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
• SMILES: c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)sc5ccc7c8ccccc8sc7c56)cc4)c4ccccc34)cccc2c1
• InChI: InChI=1S/C48H28S2/c1-2-12-33-30(10-1)11-9-18-35(33)46-38-16-5-3-14-36(38)45(37-15-4-6-17-39(37)46)31-22-20-29(21-23-31)32-24-25-41-44(28-32)49-43-27-26-40-34-13-7-8-19-42(34)50-48(40)47(41)43/h1-28H
• InChIKey: CBENHNVHUTUDJV-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.89
LogP ≤ 5	14.88
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 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The IUPAC name of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (CID 122427284) is 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

What is the SMILES notation for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The canonical SMILES for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)sc5ccc7c8ccccc8sc7c56)cc4)c4ccccc34)cccc2c1.

What is the InChIKey of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The InChIKey is CBENHNVHUTUDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28S2/c1-2-12-33-30(10-1)11-9-18-35(33)46-38-16-5-3-14-36(38)45(37-15-4-6-17-39(37)46)31-22-20-29(21-23-31)32-24-25-41-44(28-32)49-43-27-26-40-34-13-7-8-19-42(34)50-48(40)47(41)43/h1-28H.

What are the key properties of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene has a molecular weight of 668.89 g/mol, XLogP of 14.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is sourced from PubChem (CID 122427284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).