1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene

C44H28 — CID 155641750

About 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene

1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene (PubChem CID 155641750) has the molecular formula C44H28 and a molecular weight of 584.88 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene
• PubChem CID: 155641750
• Molecular Formula: C44H28
• Molecular Weight: 584.88 g/mol
• Exact Mass: 584.39
• IUPAC Name: 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(-c4c([2H])c([2H])c5c(c4[2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c45)c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C44H28/c1-2-11-29(12-3-1)32-23-26-41-42(28-32)44(38-20-10-15-30-13-4-7-17-36(30)38)40-19-9-8-18-39(40)43(41)34-24-25-37-33(27-34)22-21-31-14-5-6-16-35(31)37/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: CTCCJOCMSIFDGK-XLKZZZAPSA-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	584.88
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 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene?

The IUPAC name of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene (CID 155641750) is 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene.

What is the SMILES notation for 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene?

The canonical SMILES for 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(-c4c([2H])c([2H])c5c(c4[2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c45)c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c3c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene?

The InChIKey is CTCCJOCMSIFDGK-XLKZZZAPSA-N. The full InChI is InChI=1S/C44H28/c1-2-11-29(12-3-1)32-23-26-41-42(28-32)44(38-20-10-15-30-13-4-7-17-36(30)38)40-19-9-8-18-39(40)43(41)34-24-25-37-33(27-34)22-21-31-14-5-6-16-35(31)37/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

What are the key properties of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene?

1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene has a molecular weight of 584.88 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 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthrene is sourced from PubChem (CID 155641750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).