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

C48H30 — CID 58233066

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

1,2,4,5,7,8,9,10-octadeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)phenyl]pyrene (PubChem CID 58233066) has the molecular formula C48H30 and a molecular weight of 635.94 g/mol. Its IUPAC name is 1,2,4,5,7,8,9,10-octadeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)phenyl]pyrene.

Molecular Properties

• Compound Name: 1,2,4,5,7,8,9,10-octadeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)phenyl]pyrene
• PubChem CID: 58233066
• Molecular Formula: C48H30
• Molecular Weight: 635.94 g/mol
• Exact Mass: 635.42
• IUPAC Name: 1,2,4,5,7,8,9,10-octadeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)phenyl]pyrene
• SMILES: [2H]c1cc(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c([2H])c([2H])c78)c6[2H])c6c([2H])c([2H])c3c4c56)c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C48H30/c1-3-14-39-31(8-1)10-6-16-41(39)33-18-20-34(21-19-33)43-26-24-35-22-23-36-25-27-44(46-29-28-45(43)47(35)48(36)46)38-13-5-12-37(30-38)42-17-7-11-32-9-2-4-15-40(32)42/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: CZJMWTPOLPTHFB-CPAIPAKVSA-N
• XLogP: 13.56
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.94
LogP ≤ 5	13.56
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 1,2,4,5,7,8,9,10-octadeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)phenyl]pyrene?

The IUPAC name of 1,2,4,5,7,8,9,10-octadeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)phenyl]pyrene (CID 58233066) is 1,2,4,5,7,8,9,10-octadeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)phenyl]pyrene.

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

The canonical SMILES for 1,2,4,5,7,8,9,10-octadeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)phenyl]pyrene is [2H]c1cc(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c([2H])c([2H])c78)c6[2H])c6c([2H])c([2H])c3c4c56)c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2c1[2H].

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

The InChIKey is CZJMWTPOLPTHFB-CPAIPAKVSA-N. The full InChI is InChI=1S/C48H30/c1-3-14-39-31(8-1)10-6-16-41(39)33-18-20-34(21-19-33)43-26-24-35-22-23-36-25-27-44(46-29-28-45(43)47(35)48(36)46)38-13-5-12-37(30-38)42-17-7-11-32-9-2-4-15-40(32)42/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D.

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

1,2,4,5,7,8,9,10-octadeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)phenyl]pyrene has a molecular weight of 635.94 g/mol, XLogP of 13.56, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,5,7,8,9,10-octadeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)phenyl]pyrene is sourced from PubChem (CID 58233066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).