1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene

C44H28 — CID 170778671

IUPAC1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3ccc4ccc5c(-c6cccc(-c7ccc8ccccc8c7)c6)ccc6ccc3c4c65)c2)c([2H])c1[2H]
InChIInChI=1S/C44H28/c1-2-8-29(9-3-1)34-12-6-14-37(27-34)39-22-18-31-21-25-42-40(23-19-32-20-24-41(39)43(31)44(32)42)38-15-7-13-35(28-38)36-17-16-30-10-4-5-11-33(30)26-36/h1-28H/i1D,2D,3D,8D,9D
InChIKeySHDZNALQYKLURG-NWCULCSXSA-N
MW561.74 g/mol
LogP12.41
Rot. Bonds4

About 1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene

1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene (PubChem CID 170778671) has the molecular formula C44H28 and a molecular weight of 561.74 g/mol. Its IUPAC name is 1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene.

Molecular Properties

Compound Name1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
PubChem CID170778671
Molecular FormulaC44H28
Molecular Weight561.74 g/mol
Exact Mass561.25
IUPAC Name1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3ccc4ccc5c(-c6cccc(-c7ccc8ccccc8c7)c6)ccc6ccc3c4c65)c2)c([2H])c1[2H]
InChIInChI=1S/C44H28/c1-2-8-29(9-3-1)34-12-6-14-37(27-34)39-22-18-31-21-25-42-40(23-19-32-20-24-41(39)43(31)44(32)42)38-15-7-13-35(28-38)36-17-16-30-10-4-5-11-33(30)26-36/h1-28H/i1D,2D,3D,8D,9D
InChIKeySHDZNALQYKLURG-NWCULCSXSA-N
XLogP12.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene
CID 171415202
1-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 156656882
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-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene
CID 171415179
1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 170668025
1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene
CID 166019763
12-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-pyren-1-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045609
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
3-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]fluoranthene
CID 59524105
1-(3-naphthalen-2-ylphenyl)-6-[3-[3-[3-(6-phenylpyren-1-yl)phenyl]phenyl]phenyl]pyrene;1-(3-naphthalen-2-ylphenyl)-6-[3-[3-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-(4-naphthalen-1-ylphenyl)-6-[4-[3-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[2-[2-(3-pyren-1-ylphenyl)phenyl]phenyl]phenyl]pyrene;1-[4-[2-[2-(4-pyren-1-ylphenyl)phenyl]phenyl]phenyl]pyrene;1-[3-[3-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159994110
1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 166019616

Frequently Asked Questions

What is the IUPAC name of 1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene?
The IUPAC name of 1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene (CID 170778671) is 1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene.
What is the SMILES notation for 1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene?
The canonical SMILES for 1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene is [2H]c1c([2H])c([2H])c(-c2cccc(-c3ccc4ccc5c(-c6cccc(-c7ccc8ccccc8c7)c6)ccc6ccc3c4c65)c2)c([2H])c1[2H].
What is the InChIKey of 1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene?
The InChIKey is SHDZNALQYKLURG-NWCULCSXSA-N. The full InChI is InChI=1S/C44H28/c1-2-8-29(9-3-1)34-12-6-14-37(27-34)39-22-18-31-21-25-42-40(23-19-32-20-24-41(39)43(31)44(32)42)38-15-7-13-35(28-38)36-17-16-30-10-4-5-11-33(30)26-36/h1-28H/i1D,2D,3D,8D,9D.
What are the key properties of 1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene?
1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene has a molecular weight of 561.74 g/mol, XLogP of 12.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene is sourced from PubChem (CID 170778671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).