1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene

C44H28 — CID 155641471

About 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene

1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene (PubChem CID 155641471) has the molecular formula C44H28 and a molecular weight of 563.75 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene
• PubChem CID: 155641471
• Molecular Formula: C44H28
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.26
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4c(ccc5ccccc54)c3)c3c([2H])c(-c4ccc5ccccc5c4)c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
• InChI: InChI=1S/C44H28/c1-2-12-31(13-3-1)43-39-16-8-9-17-40(39)44(36-23-24-38-35(27-36)21-19-30-11-6-7-15-37(30)38)42-28-34(22-25-41(42)43)33-20-18-29-10-4-5-14-32(29)26-33/h1-28H/i8D,9D,16D,17D,22D,25D,28D
• InChIKey: KHBKRICIQIESQY-OTHBATHMSA-N
• XLogP: 12.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.75
LogP ≤ 5	12.45
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 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene (CID 155641471) is 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene.

What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene?

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene is [2H]c1c([2H])c([2H])c2c(-c3ccc4c(ccc5ccccc54)c3)c3c([2H])c(-c4ccc5ccccc5c4)c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].

What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene?

The InChIKey is KHBKRICIQIESQY-OTHBATHMSA-N. The full InChI is InChI=1S/C44H28/c1-2-12-31(13-3-1)43-39-16-8-9-17-40(39)44(36-23-24-38-35(27-36)21-19-30-11-6-7-15-37(30)38)42-28-34(22-25-41(42)43)33-20-18-29-10-4-5-14-32(29)26-33/h1-28H/i8D,9D,16D,17D,22D,25D,28D.

What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene?

1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene has a molecular weight of 563.75 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene is sourced from PubChem (CID 155641471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).