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

C46H28 — CID 171415179

IUPAC1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5c(-c6ccccc6)ccc6ccc3c4c65)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H]
InChIInChI=1S/C46H28/c1-2-11-30(12-3-1)35-24-20-31-22-26-41-42(27-23-32-21-25-40(35)44(31)45(32)41)46-38-16-8-6-14-36(38)43(37-15-7-9-17-39(37)46)34-19-18-29-10-4-5-13-33(29)28-34/h1-28H/i6D,7D,8D,9D,14D,15D,16D,17D
InChIKeyUPUUFSCRKJVSIH-MPTKUDDZSA-N
MW588.78 g/mol
LogP13.04
Rot. Bonds3

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

1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene (PubChem CID 171415179) has the molecular formula C46H28 and a molecular weight of 588.78 g/mol. Its IUPAC name is 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene.

Molecular Properties

Compound Name1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene
PubChem CID171415179
Molecular FormulaC46H28
Molecular Weight588.78 g/mol
Exact Mass588.27
IUPAC Name1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5c(-c6ccccc6)ccc6ccc3c4c65)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H]
InChIInChI=1S/C46H28/c1-2-11-30(12-3-1)35-24-20-31-22-26-41-42(27-23-32-21-25-40(35)44(31)45(32)41)46-38-16-8-6-14-36(38)43(37-15-7-9-17-39(37)46)34-19-18-29-10-4-5-13-33(29)28-34/h1-28H/i6D,7D,8D,9D,14D,15D,16D,17D
InChIKeyUPUUFSCRKJVSIH-MPTKUDDZSA-N
XLogP13.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene;9-naphthalen-2-yl-10-(3-naphthalen-2-ylphenyl)anthracene;9-naphthalen-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene;9-(3-naphthalen-1-ylphenyl)-10-phenylanthracene;1-[10-(2-phenylphenyl)anthracen-9-yl]pyrene;1,2,3,4-tetradeuterio-9-(3-phenylphenyl)-10-(4-phenylphenyl)anthracene
CID 159025399
1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene
CID 171415202
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 156625068
1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 155641854
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 157450840
1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene
CID 176726930
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene
CID 162703193
1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 170778671
9-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 156624949
1,2,3,4,5,6,7,8-octadeuterio-9-(3-naphthalen-2-ylphenyl)-10-(4-phenylphenyl)anthracene
CID 156624963
1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene
CID 58518603
1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-(2-phenylphenyl)anthracene
CID 155641509

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene?
The IUPAC name of 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene (CID 171415179) is 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene.
What is the SMILES notation for 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene?
The canonical SMILES for 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5c(-c6ccccc6)ccc6ccc3c4c65)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H].
What is the InChIKey of 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene?
The InChIKey is UPUUFSCRKJVSIH-MPTKUDDZSA-N. The full InChI is InChI=1S/C46H28/c1-2-11-30(12-3-1)35-24-20-31-22-26-41-42(27-23-32-21-25-40(35)44(31)45(32)41)46-38-16-8-6-14-36(38)43(37-15-7-9-17-39(37)46)34-19-18-29-10-4-5-13-33(29)28-34/h1-28H/i6D,7D,8D,9D,14D,15D,16D,17D.
What are the key properties of 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene?
1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene has a molecular weight of 588.78 g/mol, XLogP of 13.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene is sourced from PubChem (CID 171415179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).