2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene

C48H30 — CID 162703120

About 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene

2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene (PubChem CID 162703120) has the molecular formula C48H30 and a molecular weight of 614.82 g/mol. Its IUPAC name is 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene.

Molecular Properties

• Compound Name: 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene
• PubChem CID: 162703120
• Molecular Formula: C48H30
• Molecular Weight: 614.82 g/mol
• Exact Mass: 614.28
• IUPAC Name: 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4ccccc4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c2c1[2H]
• InChI: InChI=1S/C48H30/c1-2-12-34-29-36(26-23-31(34)11-1)48-44-19-9-7-17-42(44)47(43-18-8-10-20-45(43)48)33-24-21-32(22-25-33)35-27-28-41-39-15-4-3-13-37(39)38-14-5-6-16-40(38)46(41)30-35/h1-30H/i7D,8D,9D,10D,17D,18D,19D,20D
• InChIKey: ALRHKMFFFOONKX-GEHMGHGBSA-N
• XLogP: 13.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.82
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene?

The IUPAC name of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene (CID 162703120) is 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene.

What is the SMILES notation for 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene?

The canonical SMILES for 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccccc4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c2c1[2H].

What is the InChIKey of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene?

The InChIKey is ALRHKMFFFOONKX-GEHMGHGBSA-N. The full InChI is InChI=1S/C48H30/c1-2-12-34-29-36(26-23-31(34)11-1)48-44-19-9-7-17-42(44)47(43-18-8-10-20-45(43)48)33-24-21-32(22-25-33)35-27-28-41-39-15-4-3-13-37(39)38-14-5-6-16-40(38)46(41)30-35/h1-30H/i7D,8D,9D,10D,17D,18D,19D,20D.

What are the key properties of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene?

2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene has a molecular weight of 614.82 g/mol, XLogP of 13.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene is sourced from PubChem (CID 162703120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).