1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene

C54H32 — CID 166019659

About 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene (PubChem CID 166019659) has the molecular formula C54H32 and a molecular weight of 713.05 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene
• PubChem CID: 166019659
• Molecular Formula: C54H32
• Molecular Weight: 713.05 g/mol
• Exact Mass: 712.45
• IUPAC Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c4c([2H])c([2H])c([2H])c([2H])c34)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C54H32/c1-2-8-33(9-3-1)40-24-27-46(45-26-21-39-19-17-35-11-7-13-37-23-29-49(45)54(39)52(35)37)50(32-40)47-31-30-43(41-14-4-5-15-42(41)47)44-25-20-38-18-16-34-10-6-12-36-22-28-48(44)53(38)51(34)36/h1-32H/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,29D,30D,31D,32D
• InChIKey: HEBUSHWPZTWENY-YSXIVWSZSA-N
• XLogP: 15.30
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.05
LogP ≤ 5	15.30
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 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene?

The IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene (CID 166019659) is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene.

What is the SMILES notation for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene?

The canonical SMILES for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c4c([2H])c([2H])c([2H])c([2H])c34)c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene?

The InChIKey is HEBUSHWPZTWENY-YSXIVWSZSA-N. The full InChI is InChI=1S/C54H32/c1-2-8-33(9-3-1)40-24-27-46(45-26-21-39-19-17-35-11-7-13-37-23-29-49(45)54(39)52(35)37)50(32-40)47-31-30-43(41-14-4-5-15-42(41)47)44-25-20-38-18-16-34-10-6-12-36-22-28-48(44)53(38)51(34)36/h1-32H/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,29D,30D,31D,32D.

What are the key properties of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene?

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene has a molecular weight of 713.05 g/mol, XLogP of 15.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene is sourced from PubChem (CID 166019659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).