1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene

C54H32 — CID 166019763

IUPAC1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene
SMILES[2H]c1c(-c2ccc3ccc4cccc5ccc2c3c45)c([2H])c(-c2ccc3ccc4cccc5ccc2c3c45)c(-c2ccccc2)c1-c1ccc2ccccc2c1
InChIInChI=1S/C54H32/c1-2-9-34(10-3-1)52-48(42-21-16-33-8-4-5-11-41(33)30-42)31-43(44-26-22-39-19-17-35-12-6-14-37-24-28-46(44)53(39)50(35)37)32-49(52)45-27-23-40-20-18-36-13-7-15-38-25-29-47(45)54(40)51(36)38/h1-32H/i31D,32D
InChIKeyHYPGDFOXIGTKFY-AMJIZYTBSA-N
MW682.86 g/mol
LogP15.30
Rot. Bonds4

About 1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene

1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene (PubChem CID 166019763) has the molecular formula C54H32 and a molecular weight of 682.86 g/mol. Its IUPAC name is 1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene.

Molecular Properties

Compound Name1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene
PubChem CID166019763
Molecular FormulaC54H32
Molecular Weight682.86 g/mol
Exact Mass682.26
IUPAC Name1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene
SMILES[2H]c1c(-c2ccc3ccc4cccc5ccc2c3c45)c([2H])c(-c2ccc3ccc4cccc5ccc2c3c45)c(-c2ccccc2)c1-c1ccc2ccccc2c1
InChIInChI=1S/C54H32/c1-2-9-34(10-3-1)52-48(42-21-16-33-8-4-5-11-41(33)30-42)31-43(44-26-22-39-19-17-35-12-6-14-37-24-28-46(44)53(39)50(35)37)32-49(52)45-27-23-40-20-18-36-13-7-15-38-25-29-47(45)54(40)51(36)38/h1-32H/i31D,32D
InChIKeyHYPGDFOXIGTKFY-AMJIZYTBSA-N
XLogP15.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.86
LogP ≤ 515.30
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-naphthalen-2-yl-7-(10-phenylanthracen-9-yl)pyrene
CID 142727128
1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 170778671
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
1-(4,5-diphenylnaphthalen-1-yl)-6-(4-naphthalen-2-ylphenyl)pyrene
CID 123142819
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1-[2-phenyl-4-(3-pyren-1-ylnaphthalen-2-yl)phenyl]pyrene
CID 169303240
1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene
CID 171415202
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene?
The IUPAC name of 1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene (CID 166019763) is 1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene.
What is the SMILES notation for 1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene?
The canonical SMILES for 1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene is [2H]c1c(-c2ccc3ccc4cccc5ccc2c3c45)c([2H])c(-c2ccc3ccc4cccc5ccc2c3c45)c(-c2ccccc2)c1-c1ccc2ccccc2c1.
What is the InChIKey of 1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene?
The InChIKey is HYPGDFOXIGTKFY-AMJIZYTBSA-N. The full InChI is InChI=1S/C54H32/c1-2-9-34(10-3-1)52-48(42-21-16-33-8-4-5-11-41(33)30-42)31-43(44-26-22-39-19-17-35-12-6-14-37-24-28-46(44)53(39)50(35)37)32-49(52)45-27-23-40-20-18-36-13-7-15-38-25-29-47(45)54(40)51(36)38/h1-32H/i31D,32D.
What are the key properties of 1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene?
1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene has a molecular weight of 682.86 g/mol, XLogP of 15.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dideuterio-5-naphthalen-2-yl-6-phenyl-3-pyren-1-ylphenyl)pyrene is sourced from PubChem (CID 166019763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).