1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene

About 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene

1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene (PubChem CID 155641729) has the molecular formula C42H28 and a molecular weight of 560.86 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene.

Molecular Properties

Compound Name	1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene
PubChem CID	155641729
Molecular Formula	C42H28
Molecular Weight	560.86 g/mol
Exact Mass	560.39
IUPAC Name	1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene
SMILES	[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c4[2H])c([2H])c23)c([2H])c1[2H]
InChI	InChI=1S/C42H28/c1-3-14-30(15-4-1)35-19-9-10-20-36(35)42-38-22-12-11-21-37(38)41(31-16-5-2-6-17-31)39-26-25-34(28-40(39)42)33-24-23-29-13-7-8-18-32(29)27-33/h1-28H/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
InChIKey	XUXUXQUFBBRADZ-XLKZZZAPSA-N
XLogP	11.81
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	4
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.86
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene (CID 155641729) is 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c4[2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is XUXUXQUFBBRADZ-XLKZZZAPSA-N. The full InChI is InChI=1S/C42H28/c1-3-14-30(15-4-1)35-19-9-10-20-36(35)42-38-22-12-11-21-37(38)41(31-16-5-2-6-17-31)39-26-25-34(28-40(39)42)33-24-23-29-13-7-8-18-32(29)27-33/h1-28H/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.

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

1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene has a molecular weight of 560.86 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene is sourced from PubChem (CID 155641729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).