7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene

C48H28S2 — CID 122427294

About 7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene

7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene (PubChem CID 122427294) has the molecular formula C48H28S2 and a molecular weight of 668.89 g/mol. Its IUPAC name is 7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene.

Molecular Properties

• Compound Name: 7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
• PubChem CID: 122427294
• Molecular Formula: C48H28S2
• Molecular Weight: 668.89 g/mol
• Exact Mass: 668.16
• IUPAC Name: 7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3cc(-c4ccc5c(c4)sc4cc6c(cc45)sc4ccccc46)cc4ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C48H28S2/c1-2-12-29(13-3-1)47-36-17-6-8-19-38(36)48(39-20-9-7-18-37(39)47)42-25-32(24-31-14-4-5-15-33(31)42)30-22-23-35-41-28-45-40(27-46(41)50-44(35)26-30)34-16-10-11-21-43(34)49-45/h1-28H
• InChIKey: RVGLGDXZDOSBQP-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 7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene?

The IUPAC name of 7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene (CID 122427294) is 7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene.

What is the SMILES notation for 7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene?

The canonical SMILES for 7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene is c1ccc(-c2c3ccccc3c(-c3cc(-c4ccc5c(c4)sc4cc6c(cc45)sc4ccccc46)cc4ccccc34)c3ccccc23)cc1.

What is the InChIKey of 7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene?

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

What are the key properties of 7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene?

7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-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 7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene is sourced from PubChem (CID 122427294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).