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

C50H30 — CID 166019440

IUPAC1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C50H30/c1-3-9-31(10-4-1)44-29-39(40-25-21-37-19-17-33-13-7-15-35-23-27-42(40)49(37)46(33)35)30-45(48(44)32-11-5-2-6-12-32)41-26-22-38-20-18-34-14-8-16-36-24-28-43(41)50(38)47(34)36/h1-30H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D
InChIKeyVIGWZJKEUHLOJE-CRDOFXDFSA-N
MW640.85 g/mol
LogP14.15
Rot. Bonds4

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

1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene (PubChem CID 166019440) has the molecular formula C50H30 and a molecular weight of 640.85 g/mol. Its IUPAC name is 1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene.

Molecular Properties

Compound Name1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
PubChem CID166019440
Molecular FormulaC50H30
Molecular Weight640.85 g/mol
Exact Mass640.30
IUPAC Name1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C50H30/c1-3-9-31(10-4-1)44-29-39(40-25-21-37-19-17-33-13-7-15-35-23-27-42(40)49(37)46(33)35)30-45(48(44)32-11-5-2-6-12-32)41-26-22-38-20-18-34-14-8-16-36-24-28-43(41)50(38)47(34)36/h1-30H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D
InChIKeyVIGWZJKEUHLOJE-CRDOFXDFSA-N
XLogP14.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 514.15
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-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 170668025
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene
CID 171415196
1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 170778671
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
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine
CID 88868980
1,8-di(pyren-1-yl)pyrene
CID 58915622
7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene
CID 177071851
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)-1-pyren-1-yldibenzofuran
CID 170657960
1,2,3,4,5,6,8,9,10,11-decadeuterio-12-pyren-1-yl-7-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]anthracene
CID 177072074

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene?
The IUPAC name of 1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene (CID 166019440) is 1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene.
What is the SMILES notation for 1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene?
The canonical SMILES for 1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene is [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene?
The InChIKey is VIGWZJKEUHLOJE-CRDOFXDFSA-N. The full InChI is InChI=1S/C50H30/c1-3-9-31(10-4-1)44-29-39(40-25-21-37-19-17-33-13-7-15-35-23-27-42(40)49(37)46(33)35)30-45(48(44)32-11-5-2-6-12-32)41-26-22-38-20-18-34-14-8-16-36-24-28-43(41)50(38)47(34)36/h1-30H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D.
What are the key properties of 1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene?
1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene has a molecular weight of 640.85 g/mol, XLogP of 14.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene is sourced from PubChem (CID 166019440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).