1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene

C40H26 — CID 167405368

IUPAC1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3-c3cccc4ccccc34)c2c1[2H]
InChIInChI=1S/C40H26/c1-3-17-29-27(13-1)15-11-25-31(29)32-19-5-6-20-34(32)40-37-23-9-7-21-35(37)39(36-22-8-10-24-38(36)40)33-26-12-16-28-14-2-4-18-30(28)33/h1-26H/i7D,8D,9D,10D,21D,22D,23D,24D
InChIKeyDIODNUUUFJALAX-LRPDVJKASA-N
MW514.70 g/mol
LogP11.30
Rot. Bonds3

About 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene

1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene (PubChem CID 167405368) has the molecular formula C40H26 and a molecular weight of 514.70 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene
PubChem CID167405368
Molecular FormulaC40H26
Molecular Weight514.70 g/mol
Exact Mass514.25
IUPAC Name1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3-c3cccc4ccccc34)c2c1[2H]
InChIInChI=1S/C40H26/c1-3-17-29-27(13-1)15-11-25-31(29)32-19-5-6-20-34(32)40-37-23-9-7-21-35(37)39(36-22-8-10-24-38(36)40)33-26-12-16-28-14-2-4-18-30(28)33/h1-26H/i7D,8D,9D,10D,21D,22D,23D,24D
InChIKeyDIODNUUUFJALAX-LRPDVJKASA-N
XLogP11.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
CID 167406715
9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene
CID 167407356
9,10-bis(2-naphthalen-1-ylphenyl)anthracene
CID 22138017
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
CID 166587941
4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene
CID 172547641
4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 153436636
1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene
CID 177089183
9-naphthalen-1-yl-10-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphthalen-1-yl]anthracene
CID 59861499
3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 153436454
1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene
CID 167425230
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracene
CID 153473902
1,10-dinaphthalen-1-ylanthracene
CID 58645117

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene?
The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene (CID 167405368) is 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene?
The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene is [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3-c3cccc4ccccc34)c2c1[2H].
What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene?
The InChIKey is DIODNUUUFJALAX-LRPDVJKASA-N. The full InChI is InChI=1S/C40H26/c1-3-17-29-27(13-1)15-11-25-31(29)32-19-5-6-20-34(32)40-37-23-9-7-21-35(37)39(36-22-8-10-24-38(36)40)33-26-12-16-28-14-2-4-18-30(28)33/h1-26H/i7D,8D,9D,10D,21D,22D,23D,24D.
What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene?
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene has a molecular weight of 514.70 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-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene is sourced from PubChem (CID 167405368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).