1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene

C44H26 — CID 170668025

IUPAC1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3ccc4ccc5cccc6ccc3c4c56)c([2H])c(-c3ccc4ccc5cccc6ccc3c4c56)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C44H26/c1-2-6-27(7-3-1)34-24-35(37-20-16-32-14-12-28-8-4-10-30-18-22-39(37)43(32)41(28)30)26-36(25-34)38-21-17-33-15-13-29-9-5-11-31-19-23-40(38)44(33)42(29)31/h1-26H/i1D,2D,3D,6D,7D,24D,25D,26D
InChIKeyDYGOCUHVNSPTNG-KMIPXKCMSA-N
MW562.74 g/mol
LogP12.48
Rot. Bonds3

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

1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene (PubChem CID 170668025) has the molecular formula C44H26 and a molecular weight of 562.74 g/mol. Its IUPAC name is 1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene.

Molecular Properties

Compound Name1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
PubChem CID170668025
Molecular FormulaC44H26
Molecular Weight562.74 g/mol
Exact Mass562.25
IUPAC Name1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3ccc4ccc5cccc6ccc3c4c56)c([2H])c(-c3ccc4ccc5cccc6ccc3c4c56)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C44H26/c1-2-6-27(7-3-1)34-24-35(37-20-16-32-14-12-28-8-4-10-30-18-22-39(37)43(32)41(28)30)26-36(25-34)38-21-17-33-15-13-29-9-5-11-31-19-23-40(38)44(33)42(29)31/h1-26H/i1D,2D,3D,6D,7D,24D,25D,26D
InChIKeyDYGOCUHVNSPTNG-KMIPXKCMSA-N
XLogP12.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 156656882
1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 170778671
1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 166019440
1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran
CID 166019550
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine
CID 88868980
7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran
CID 170657960
1,8-di(pyren-1-yl)pyrene
CID 58915622
2,3,5,6-tetradeuterio-4-[1,3,4,5,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-2,7-di(pyren-1-yl)fluoren-9-yl]phenol
CID 168827446
1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 166019616
7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene
CID 177071851
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
4-(2,3,4,5,6-pentadeuteriophenyl)-15-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 171045170

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene?
The IUPAC name of 1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene (CID 170668025) is 1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene.
What is the SMILES notation for 1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene?
The canonical SMILES for 1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3ccc4ccc5cccc6ccc3c4c56)c([2H])c(-c3ccc4ccc5cccc6ccc3c4c56)c2[2H])c([2H])c1[2H].
What is the InChIKey of 1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene?
The InChIKey is DYGOCUHVNSPTNG-KMIPXKCMSA-N. The full InChI is InChI=1S/C44H26/c1-2-6-27(7-3-1)34-24-35(37-20-16-32-14-12-28-8-4-10-30-18-22-39(37)43(32)41(28)30)26-36(25-34)38-21-17-33-15-13-29-9-5-11-31-19-23-40(38)44(33)42(29)31/h1-26H/i1D,2D,3D,6D,7D,24D,25D,26D.
What are the key properties of 1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene?
1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene has a molecular weight of 562.74 g/mol, XLogP of 12.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene is sourced from PubChem (CID 170668025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).