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

C50H30 — CID 166019376

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

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene (PubChem CID 166019376) has the molecular formula C50H30 and a molecular weight of 660.97 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene
• PubChem CID: 166019376
• Molecular Formula: C50H30
• Molecular Weight: 660.97 g/mol
• Exact Mass: 660.42
• IUPAC Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])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)c([2H])c3-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C50H30/c1-2-7-31(8-3-1)38-13-6-14-39(29-38)42-25-23-40(41-24-19-36-17-15-32-9-4-11-34-21-27-44(41)49(36)47(32)34)30-46(42)43-26-20-37-18-16-33-10-5-12-35-22-28-45(43)50(37)48(33)35/h1-30H/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
• InChIKey: OSJBOQFQFNCTFK-GMLXFPMMSA-N
• XLogP: 14.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.97
LogP ≤ 5	14.15
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-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene?

The IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene (CID 166019376) is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene.

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

The canonical SMILES for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])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)c([2H])c3-c3c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c3c4c56)c2[2H])c([2H])c1[2H].

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

The InChIKey is OSJBOQFQFNCTFK-GMLXFPMMSA-N. The full InChI is InChI=1S/C50H30/c1-2-7-31(8-3-1)38-13-6-14-39(29-38)42-25-23-40(41-24-19-36-17-15-32-9-4-11-34-21-27-44(41)49(36)47(32)34)30-46(42)43-26-20-37-18-16-33-10-5-12-35-22-28-45(43)50(37)48(33)35/h1-30H/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.

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

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene has a molecular weight of 660.97 g/mol, XLogP of 14.15, 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-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]pyrene is sourced from PubChem (CID 166019376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).