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

C44H28 — CID 155641601

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

1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-9-yl-9-phenylanthracene (PubChem CID 155641601) 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-1-yl-10-phenanthren-9-yl-9-phenylanthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-9-yl-9-phenylanthracene
• PubChem CID: 155641601
• 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-1-yl-10-phenanthren-9-yl-9-phenylanthracene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cc4ccccc4c4ccccc34)c3c([2H])c([2H])c(-c4cccc5ccccc45)c([2H])c3c(-c3ccccc3)c2c1[2H]
• InChI: InChI=1S/C44H28/c1-2-14-30(15-3-1)43-38-22-10-11-23-39(38)44(41-27-31-16-5-7-19-35(31)36-20-8-9-21-37(36)41)40-26-25-32(28-42(40)43)34-24-12-17-29-13-4-6-18-33(29)34/h1-28H/i10D,11D,22D,23D,25D,26D,28D
• InChIKey: PJFYJUMGBBXIIP-WNWLMCOPSA-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-1-yl-10-phenanthren-9-yl-9-phenylanthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-9-yl-9-phenylanthracene (CID 155641601) is 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-9-yl-9-phenylanthracene.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-9-yl-9-phenylanthracene is [2H]c1c([2H])c([2H])c2c(-c3cc4ccccc4c4ccccc34)c3c([2H])c([2H])c(-c4cccc5ccccc45)c([2H])c3c(-c3ccccc3)c2c1[2H].

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

The InChIKey is PJFYJUMGBBXIIP-WNWLMCOPSA-N. The full InChI is InChI=1S/C44H28/c1-2-14-30(15-3-1)43-38-22-10-11-23-39(38)44(41-27-31-16-5-7-19-35(31)36-20-8-9-21-37(36)41)40-26-25-32(28-42(40)43)34-24-12-17-29-13-4-6-18-33(29)34/h1-28H/i10D,11D,22D,23D,25D,26D,28D.

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

1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-9-yl-9-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-1-yl-10-phenanthren-9-yl-9-phenylanthracene is sourced from PubChem (CID 155641601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).