5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene

C52H32 — CID 162703193

About 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene (PubChem CID 162703193) has the molecular formula C52H32 and a molecular weight of 664.88 g/mol. Its IUPAC name is 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene.

Molecular Properties

• Compound Name: 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene
• PubChem CID: 162703193
• Molecular Formula: C52H32
• Molecular Weight: 664.88 g/mol
• Exact Mass: 664.30
• IUPAC Name: 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5ccccc5c4)c4ccccc34)c2c1[2H]
• InChI: InChI=1S/C52H32/c1-2-15-35-31-36(27-25-33(35)13-1)38-29-30-48(41-18-6-5-17-40(38)41)51-44-21-9-11-23-46(44)52(47-24-12-10-22-45(47)51)49-32-37-28-26-34-14-3-4-16-39(34)50(37)43-20-8-7-19-42(43)49/h1-32H/i9D,10D,11D,12D,21D,22D,23D,24D
• InChIKey: MSIOKJQIBHCFMO-ZXIUVAIHSA-N
• XLogP: 14.76
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.88
LogP ≤ 5	14.76
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 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene?

The IUPAC name of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene (CID 162703193) is 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene.

What is the SMILES notation for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene?

The canonical SMILES for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene is [2H]c1c([2H])c([2H])c2c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5ccccc5c4)c4ccccc34)c2c1[2H].

What is the InChIKey of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene?

The InChIKey is MSIOKJQIBHCFMO-ZXIUVAIHSA-N. The full InChI is InChI=1S/C52H32/c1-2-15-35-31-36(27-25-33(35)13-1)38-29-30-48(41-18-6-5-17-40(38)41)51-44-21-9-11-23-46(44)52(47-24-12-10-22-45(47)51)49-32-37-28-26-34-14-3-4-16-39(34)50(37)43-20-8-7-19-42(43)49/h1-32H/i9D,10D,11D,12D,21D,22D,23D,24D.

What are the key properties of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene?

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene has a molecular weight of 664.88 g/mol, XLogP of 14.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene is sourced from PubChem (CID 162703193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).