1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene

C52H32 — CID 171415202

IUPAC1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccc5ccc6c(-c7ccc8ccccc8c7)ccc7ccc4c5c76)c3c2)c([2H])c1[2H]
InChIInChI=1S/C52H32/c1-3-11-33(12-4-1)39-25-30-47-48(32-39)52(43-18-10-9-17-42(43)49(47)35-14-5-2-6-15-35)46-29-24-37-22-27-44-41(26-21-36-23-28-45(46)51(37)50(36)44)40-20-19-34-13-7-8-16-38(34)31-40/h1-32H/i1D,3D,4D,11D,12D
InChIKeyNUFXYEZGJNLOAZ-KTRFVSTQSA-N
MW661.86 g/mol
LogP14.71
Rot. Bonds4

About 1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene

1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene (PubChem CID 171415202) has the molecular formula C52H32 and a molecular weight of 661.86 g/mol. Its IUPAC name is 1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene.

Molecular Properties

Compound Name1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene
PubChem CID171415202
Molecular FormulaC52H32
Molecular Weight661.86 g/mol
Exact Mass661.28
IUPAC Name1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccc5ccc6c(-c7ccc8ccccc8c7)ccc7ccc4c5c76)c3c2)c([2H])c1[2H]
InChIInChI=1S/C52H32/c1-3-11-33(12-4-1)39-25-30-47-48(32-39)52(43-18-10-9-17-42(43)49(47)35-14-5-2-6-15-35)46-29-24-37-22-27-44-41(26-21-36-23-28-45(46)51(37)50(36)44)40-20-19-34-13-7-8-16-38(34)31-40/h1-32H/i1D,3D,4D,11D,12D
InChIKeyNUFXYEZGJNLOAZ-KTRFVSTQSA-N
XLogP14.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.86
LogP ≤ 514.71
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

1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 170778671
1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene
CID 171415179
9,10-dinaphthalen-1-yl-2-naphthalen-2-ylanthracene;2-naphthalen-2-yl-9,10-diphenylanthracene;2-(3-naphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)triphenylene;2,9,10-trinaphthalen-2-ylanthracene
CID 159027158
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-7-(10-phenylanthracen-9-yl)pyrene
CID 142727128
9-naphthalen-2-yl-2,6-diphenyl-10-(6-phenylnaphthalen-1-yl)anthracene;9-(4-naphthalen-1-ylnaphthalen-1-yl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;9-naphthalen-2-yl-2-phenyl-10-(3-phenylnaphthalen-1-yl)anthracene;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 167632885
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
2-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-yl-9-naphthalen-2-ylanthracene;2,10-dinaphthalen-1-yl-9-naphthalen-2-ylanthracene;2,9-diphenyl-10-(4-phenylphenyl)anthracene;10-naphthalen-1-yl-2,9-dinaphthalen-2-ylanthracene;10-naphthalen-1-yl-9-naphthalen-2-yl-2-(2,3,4,5,6-pentadeuteriophenyl)anthracene;10-naphthalen-1-yl-9-naphthalen-2-yl-2-phenylanthracene;2-naphthalen-1-yl-9-phenyl-10-(4-phenylphenyl)anthracene;2-naphthalen-2-yl-9-phenyl-10-(4-phenylphenyl)anthracene
CID 158494678
9-naphthalen-2-yl-10-phenyl-2-(4-phenylnaphthalen-1-yl)anthracene
CID 162702349
7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene
CID 177071851
bis(9-naphthalen-1-yl-10-(3-naphthalen-2-ylphenyl)anthracene);9-naphthalen-1-yl-10-(4-naphthalen-1-ylphenyl)anthracene;9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene;9-naphthalen-1-yl-10-(6-phenylnaphthalen-2-yl)anthracene;9-(4-naphthalen-1-ylphenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 162156061
bis(9-naphthalen-1-yl-10-(3-naphthalen-2-ylphenyl)anthracene);9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene;9-naphthalen-1-yl-10-(6-phenylnaphthalen-2-yl)anthracene;9-(4-naphthalen-1-ylphenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;9-(4-naphthalen-2-ylphenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 159008970

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene?
The IUPAC name of 1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene (CID 171415202) is 1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene.
What is the SMILES notation for 1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene?
The canonical SMILES for 1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene is [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccc5ccc6c(-c7ccc8ccccc8c7)ccc7ccc4c5c76)c3c2)c([2H])c1[2H].
What is the InChIKey of 1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene?
The InChIKey is NUFXYEZGJNLOAZ-KTRFVSTQSA-N. The full InChI is InChI=1S/C52H32/c1-3-11-33(12-4-1)39-25-30-47-48(32-39)52(43-18-10-9-17-42(43)49(47)35-14-5-2-6-15-35)46-29-24-37-22-27-44-41(26-21-36-23-28-45(46)51(37)50(36)44)40-20-19-34-13-7-8-16-38(34)31-40/h1-32H/i1D,3D,4D,11D,12D.
What are the key properties of 1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene?
1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene has a molecular weight of 661.86 g/mol, XLogP of 14.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene is sourced from PubChem (CID 171415202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).