1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene

C40H26 — CID 170668010

About 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene

1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene (PubChem CID 170668010) has the molecular formula C40H26 and a molecular weight of 532.81 g/mol. Its IUPAC name is 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene.

Molecular Properties

• Compound Name: 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
• PubChem CID: 170668010
• Molecular Formula: C40H26
• Molecular Weight: 532.81 g/mol
• Exact Mass: 532.37
• IUPAC Name: 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c(-c6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c6[2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c65)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C40H26/c1-3-9-27(10-4-1)31-13-7-15-33(25-31)35-21-17-29-20-24-38-36(22-18-30-19-23-37(35)39(29)40(30)38)34-16-8-14-32(26-34)28-11-5-2-6-12-28/h1-26H/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
• InChIKey: KFWHSRICBTWFNL-JDLHVYKBSA-N
• XLogP: 11.25
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.81
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene?

The IUPAC name of 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene (CID 170668010) is 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene.

What is the SMILES notation for 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene?

The canonical SMILES for 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c(-c6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c6[2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c65)c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene?

The InChIKey is KFWHSRICBTWFNL-JDLHVYKBSA-N. The full InChI is InChI=1S/C40H26/c1-3-9-27(10-4-1)31-13-7-15-33(25-31)35-21-17-29-20-24-38-36(22-18-30-19-23-37(35)39(29)40(30)38)34-16-8-14-32(26-34)28-11-5-2-6-12-28/h1-26H/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.

What are the key properties of 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene?

1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene has a molecular weight of 532.81 g/mol, XLogP of 11.25, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene is sourced from PubChem (CID 170668010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).