17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene

C48H28S2 — CID 122425970

About 17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene

17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene (PubChem CID 122425970) has the molecular formula C48H28S2 and a molecular weight of 668.89 g/mol. Its IUPAC name is 17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
• PubChem CID: 122425970
• Molecular Formula: C48H28S2
• Molecular Weight: 668.89 g/mol
• Exact Mass: 668.16
• IUPAC Name: 17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
• SMILES: c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)sc4c5ccc5sc6ccccc6c54)c4ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C48H28S2/c1-2-12-29(13-3-1)31-24-25-39(33-15-5-4-14-32(31)33)46-37-18-8-6-16-35(37)45(36-17-7-9-19-38(36)46)30-22-23-34-40-26-27-43-47(48(40)50-44(34)28-30)41-20-10-11-21-42(41)49-43/h1-28H
• InChIKey: ALHPVJPUNLHNOD-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 17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

The IUPAC name of 17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene (CID 122425970) is 17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene.

What is the SMILES notation for 17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

The canonical SMILES for 17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene is c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)sc4c5ccc5sc6ccccc6c54)c4ccccc34)c3ccccc23)cc1.

What is the InChIKey of 17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

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

What are the key properties of 17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-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 17-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 122425970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).