1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene

C40H24 — CID 177071717

About 1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene

1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene (PubChem CID 177071717) has the molecular formula C40H24 and a molecular weight of 520.73 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene
• PubChem CID: 177071717
• Molecular Formula: C40H24
• Molecular Weight: 520.73 g/mol
• Exact Mass: 520.29
• IUPAC Name: 1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3ccc4cc(-c5c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c56)cc5ccc2c3c45)c([2H])c1[2H]
• InChI: InChI=1S/C40H24/c1-2-8-25(9-3-1)33-20-18-27-15-17-29-23-32(24-30-19-21-36(33)38(27)37(29)30)40-35-13-7-5-11-28(35)22-31-16-14-26-10-4-6-12-34(26)39(31)40/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,16D,22D
• InChIKey: LEKIROVWSUZASM-FIZCCBSFSA-N
• XLogP: 11.38
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.73
LogP ≤ 5	11.38
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 1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene?

The IUPAC name of 1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene (CID 177071717) is 1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene.

What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene?

The canonical SMILES for 1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene is [2H]c1c([2H])c([2H])c(-c2ccc3ccc4cc(-c5c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c56)cc5ccc2c3c45)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene?

The InChIKey is LEKIROVWSUZASM-FIZCCBSFSA-N. The full InChI is InChI=1S/C40H24/c1-2-8-25(9-3-1)33-20-18-27-15-17-29-23-32(24-30-19-21-36(33)38(27)37(29)30)40-35-13-7-5-11-28(35)22-31-16-14-26-10-4-6-12-34(26)39(31)40/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,16D,22D.

What are the key properties of 1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene?

1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene has a molecular weight of 520.73 g/mol, XLogP of 11.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-2-yl]benzo[a]anthracene is sourced from PubChem (CID 177071717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).