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

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

1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[2,3,6-trideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene (PubChem CID 53245975) has the molecular formula C40H26 and a molecular weight of 531.80 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[2,3,6-trideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene.

Molecular Properties

Compound Name	1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[2,3,6-trideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
PubChem CID	53245975
Molecular Formula	C40H26
Molecular Weight	531.80 g/mol
Exact Mass	531.36
IUPAC Name	1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[2,3,6-trideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
SMILES	[2H]c1cc(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c2c([2H])c([2H])c([2H])c([2H])c12
InChI	InChI=1S/C40H26/c1-2-12-31-26-32(25-20-27(31)10-1)40-37-17-7-5-15-35(37)39(36-16-6-8-18-38(36)40)30-23-21-29(22-24-30)34-19-9-13-28-11-3-4-14-33(28)34/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,23D,24D,25D,26D
InChIKey	RUQICFLRSLDXDP-MHIFMKTHSA-N
XLogP	11.30
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	3
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.80
LogP ≤ 5	11.30
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 1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[2,3,6-trideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[2,3,6-trideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene (CID 53245975) is 1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[2,3,6-trideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[2,3,6-trideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene is [2H]c1cc(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c2c([2H])c([2H])c([2H])c([2H])c12.

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

The InChIKey is RUQICFLRSLDXDP-MHIFMKTHSA-N. The full InChI is InChI=1S/C40H26/c1-2-12-31-26-32(25-20-27(31)10-1)40-37-17-7-5-15-35(37)39(36-16-6-8-18-38(36)40)30-23-21-29(22-24-30)34-19-9-13-28-11-3-4-14-33(28)34/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,23D,24D,25D,26D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[2,3,6-trideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene has a molecular weight of 531.80 g/mol, XLogP of 11.30, 3 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-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[2,3,6-trideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene is sourced from PubChem (CID 53245975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).