1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene

C44H28 — CID 58518603

IUPAC1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4ccccc4c3)c3cc(-c4ccc5ccccc5c4)ccc3c(-c3ccc4ccccc4c3)c2c1[2H]
InChIInChI=1S/C44H28/c1-4-12-32-25-35(20-17-29(32)9-1)36-23-24-41-42(28-36)44(38-22-19-31-11-3-6-14-34(31)27-38)40-16-8-7-15-39(40)43(41)37-21-18-30-10-2-5-13-33(30)26-37/h1-28H/i7D,8D,15D,16D
InChIKeyGRZQCUPEOIVZBR-HLUUBPERSA-N
MW560.73 g/mol
LogP12.45
Rot. Bonds3

About 1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene

1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene (PubChem CID 58518603) has the molecular formula C44H28 and a molecular weight of 560.73 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene.

Molecular Properties

Compound Name1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene
PubChem CID58518603
Molecular FormulaC44H28
Molecular Weight560.73 g/mol
Exact Mass560.24
IUPAC Name1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4ccccc4c3)c3cc(-c4ccc5ccccc5c4)ccc3c(-c3ccc4ccccc4c3)c2c1[2H]
InChIInChI=1S/C44H28/c1-4-12-32-25-35(20-17-29(32)9-1)36-23-24-41-42(28-36)44(38-22-19-31-11-3-6-14-34(31)27-38)40-16-8-7-15-39(40)43(41)37-21-18-30-10-2-5-13-33(30)26-37/h1-28H/i7D,8D,15D,16D
InChIKeyGRZQCUPEOIVZBR-HLUUBPERSA-N
XLogP12.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 512.45
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

2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene
CID 162703120
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 156625068
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene
CID 167407292
10-bromo-9-naphthalen-2-yl-2-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 142716268
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracene
CID 58142215
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606
1,2,3,4,5,6,7,8-octadeuterio-9-(3-naphthalen-2-ylphenyl)-10-(4-phenylphenyl)anthracene
CID 156624963
2-(2,10-dinaphthalen-2-ylanthracen-9-yl)triphenylene
CID 58322673
3-naphthalen-2-yl-7-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran
CID 167405579
10-naphthalen-2-yl-9-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]-2-phenylanthracene
CID 123979436
9-naphthalen-2-yl-10-phenyl-2,6-bis(4-phenylphenyl)anthracene
CID 123814094
2,6-dinaphthalen-2-yl-9,10-diphenylanthracene;9,10-dinaphthalen-2-yl-2,6-diphenylanthracene;2,6,9,10-tetraphenylanthracene
CID 158610723

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene?
The IUPAC name of 1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene (CID 58518603) is 1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene.
What is the SMILES notation for 1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene?
The canonical SMILES for 1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccccc4c3)c3cc(-c4ccc5ccccc5c4)ccc3c(-c3ccc4ccccc4c3)c2c1[2H].
What is the InChIKey of 1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene?
The InChIKey is GRZQCUPEOIVZBR-HLUUBPERSA-N. The full InChI is InChI=1S/C44H28/c1-4-12-32-25-35(20-17-29(32)9-1)36-23-24-41-42(28-36)44(38-22-19-31-11-3-6-14-34(31)27-38)40-16-8-7-15-39(40)43(41)37-21-18-30-10-2-5-13-33(30)26-37/h1-28H/i7D,8D,15D,16D.
What are the key properties of 1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene?
1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene has a molecular weight of 560.73 g/mol, XLogP of 12.45, 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-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene is sourced from PubChem (CID 58518603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).