9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene

C36H28 — CID 170654177

IUPAC9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc(C4CCCc5ccccc54)c3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C36H28/c1-2-13-26(14-3-1)35-31-19-6-8-21-33(31)36(34-22-9-7-20-32(34)35)28-17-10-16-27(24-28)30-23-11-15-25-12-4-5-18-29(25)30/h1-10,12-14,16-22,24,30H,11,15,23H2/i1D,2D,3D,13D,14D
InChIKeyLWQXBAJIDHTTMV-NDWIIPQNSA-N
MW465.65 g/mol
LogP9.80
Rot. Bonds3

About 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene

9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene (PubChem CID 170654177) has the molecular formula C36H28 and a molecular weight of 465.65 g/mol. Its IUPAC name is 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene.

Molecular Properties

Compound Name9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene
PubChem CID170654177
Molecular FormulaC36H28
Molecular Weight465.65 g/mol
Exact Mass465.25
IUPAC Name9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc(C4CCCc5ccccc54)c3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C36H28/c1-2-13-26(14-3-1)35-31-19-6-8-21-33(31)36(34-22-9-7-20-32(34)35)28-17-10-16-27(24-28)30-23-11-15-25-12-4-5-18-29(25)30/h1-10,12-14,16-22,24,30H,11,15,23H2/i1D,2D,3D,13D,14D
InChIKeyLWQXBAJIDHTTMV-NDWIIPQNSA-N
XLogP9.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.65
LogP ≤ 59.80
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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Frequently Asked Questions

What is the IUPAC name of 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene?
The IUPAC name of 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene (CID 170654177) is 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene.
What is the SMILES notation for 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene?
The canonical SMILES for 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc(C4CCCc5ccccc54)c3)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene?
The InChIKey is LWQXBAJIDHTTMV-NDWIIPQNSA-N. The full InChI is InChI=1S/C36H28/c1-2-13-26(14-3-1)35-31-19-6-8-21-33(31)36(34-22-9-7-20-32(34)35)28-17-10-16-27(24-28)30-23-11-15-25-12-4-5-18-29(25)30/h1-10,12-14,16-22,24,30H,11,15,23H2/i1D,2D,3D,13D,14D.
What are the key properties of 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene?
9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene has a molecular weight of 465.65 g/mol, XLogP of 9.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]anthracene is sourced from PubChem (CID 170654177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).