16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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

C52H30S2 — CID 122426019

About 16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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

16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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 122426019) has the molecular formula C52H30S2 and a molecular weight of 718.95 g/mol. Its IUPAC name is 16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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: 16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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: 122426019
• Molecular Formula: C52H30S2
• Molecular Weight: 718.95 g/mol
• Exact Mass: 718.18
• IUPAC Name: 16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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: c1ccc2c(-c3c4ccccc4c(-c4ccc5cc(-c6ccc7sc8c(ccc9sc%10ccccc%10c98)c7c6)ccc5c4)c4ccccc34)cccc2c1
• InChI: InChI=1S/C52H30S2/c1-2-12-37-31(10-1)11-9-18-38(37)50-41-15-5-3-13-39(41)49(40-14-4-6-16-42(40)50)36-23-22-32-28-33(20-21-34(32)29-36)35-24-26-47-45(30-35)43-25-27-48-51(52(43)54-47)44-17-7-8-19-46(44)53-48/h1-30H
• InChIKey: YGHFEUZCKGRUDZ-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 16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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 16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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 122426019) is 16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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 16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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 16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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 c1ccc2c(-c3c4ccccc4c(-c4ccc5cc(-c6ccc7sc8c(ccc9sc%10ccccc%10c98)c7c6)ccc5c4)c4ccccc34)cccc2c1.

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

What are the key properties of 16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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?

16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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 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 16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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 122426019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).