9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene

C48H30 — CID 153466511

About 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene

9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene (PubChem CID 153466511) has the molecular formula C48H30 and a molecular weight of 613.81 g/mol. Its IUPAC name is 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene.

Molecular Properties

• Compound Name: 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene
• PubChem CID: 153466511
• Molecular Formula: C48H30
• Molecular Weight: 613.81 g/mol
• Exact Mass: 613.28
• IUPAC Name: 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4ccc(-c5cc6ccccc6c6ccccc56)c5ccccc45)c4ccccc34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C48H30/c1-3-17-33-31(14-1)16-13-27-40(33)47-41-23-9-11-25-43(41)48(44-26-12-10-24-42(44)47)45-29-28-39(36-20-6-7-21-37(36)45)46-30-32-15-2-4-18-34(32)35-19-5-8-22-38(35)46/h1-30H/i1D,3D,13D,14D,16D,17D,27D
• InChIKey: LUURTHROEYJFLI-GHSQCNPASA-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	613.81
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 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene?

The IUPAC name of 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene (CID 153466511) is 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene.

What is the SMILES notation for 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene?

The canonical SMILES for 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene is [2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4ccc(-c5cc6ccccc6c6ccccc56)c5ccccc45)c4ccccc34)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene?

The InChIKey is LUURTHROEYJFLI-GHSQCNPASA-N. The full InChI is InChI=1S/C48H30/c1-3-17-33-31(14-1)16-13-27-40(33)47-41-23-9-11-25-43(41)48(44-26-12-10-24-42(44)47)45-29-28-39(36-20-6-7-21-37(36)45)46-30-32-15-2-4-18-34(32)35-19-5-8-22-38(35)46/h1-30H/i1D,3D,13D,14D,16D,17D,27D.

What are the key properties of 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene?

9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene has a molecular weight of 613.81 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 9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene is sourced from PubChem (CID 153466511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).