5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene

C48H32 — CID 156656913

About 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene (PubChem CID 156656913) has the molecular formula C48H32 and a molecular weight of 616.83 g/mol. Its IUPAC name is 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene.

Molecular Properties

• Compound Name: 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene
• PubChem CID: 156656913
• Molecular Formula: C48H32
• Molecular Weight: 616.83 g/mol
• Exact Mass: 616.30
• IUPAC Name: 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4cccc5ccccc45)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(C3=C4C=CC=CC4C4C(=C3)C=Cc3ccccc34)c2c1[2H]
• InChI: InChI=1S/C48H32/c1-3-18-36-31(13-1)15-12-26-37(36)33-16-11-17-34(29-33)47-41-22-7-9-24-43(41)48(44-25-10-8-23-42(44)47)45-30-35-28-27-32-14-2-4-19-38(32)46(35)40-21-6-5-20-39(40)45/h1-30,40,46H/i7D,8D,9D,10D,22D,23D,24D,25D
• InChIKey: CHHFOZGAMRCUAS-WKYJRMAYSA-N
• XLogP: 12.73
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.83
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene?

The IUPAC name of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene (CID 156656913) is 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene.

What is the SMILES notation for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene?

The canonical SMILES for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene is [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4cccc5ccccc45)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(C3=C4C=CC=CC4C4C(=C3)C=Cc3ccccc34)c2c1[2H].

What is the InChIKey of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene?

The InChIKey is CHHFOZGAMRCUAS-WKYJRMAYSA-N. The full InChI is InChI=1S/C48H32/c1-3-18-36-31(13-1)15-12-26-37(36)33-16-11-17-34(29-33)47-41-22-7-9-24-43(41)48(44-25-10-8-23-42(44)47)45-30-35-28-27-32-14-2-4-19-38(32)46(35)40-21-6-5-20-39(40)45/h1-30,40,46H/i7D,8D,9D,10D,22D,23D,24D,25D.

What are the key properties of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene?

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene has a molecular weight of 616.83 g/mol, XLogP of 12.73, 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-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12b,12c-dihydrobenzo[c]phenanthrene is sourced from PubChem (CID 156656913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).