2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine

C41H25N — CID 88868980

IUPAC2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cn3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C41H25N/c1-2-9-26(10-3-1)39-32-13-4-6-15-34(32)41(35-16-7-5-14-33(35)39)37-24-21-30(25-42-37)31-22-19-29-18-17-27-11-8-12-28-20-23-36(31)40(29)38(27)28/h1-25H/i1D,2D,3D,9D,10D
InChIKeyMFGJTVFIXYKTDJ-MYWHSQMISA-N
MW536.69 g/mol
LogP11.29
Rot. Bonds3

About 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine

2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine (PubChem CID 88868980) has the molecular formula C41H25N and a molecular weight of 536.69 g/mol. Its IUPAC name is 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine.

Molecular Properties

Compound Name2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine
PubChem CID88868980
Molecular FormulaC41H25N
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC Name2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cn3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C41H25N/c1-2-9-26(10-3-1)39-32-13-4-6-15-34(32)41(35-16-7-5-14-33(35)39)37-24-21-30(25-42-37)31-22-19-29-18-17-27-11-8-12-28-20-23-36(31)40(29)38(27)28/h1-25H/i1D,2D,3D,9D,10D
InChIKeyMFGJTVFIXYKTDJ-MYWHSQMISA-N
XLogP11.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

5-pyren-1-yl-2-(5-pyren-1-yl-2-pyridinyl)pyridine
CID 102448459
7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene
CID 177071851
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-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 156656882
1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 166019440
1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene
CID 171415202
5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine
CID 88869052
2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine
CID 88868937
1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 170778671
6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene
CID 140593077
5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(10-pyren-1-yl-2,3-dihydroanthracen-9-yl)pyridine
CID 89218094

Frequently Asked Questions

What is the IUPAC name of 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine?
The IUPAC name of 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine (CID 88868980) is 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine.
What is the SMILES notation for 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine?
The canonical SMILES for 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cn3)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine?
The InChIKey is MFGJTVFIXYKTDJ-MYWHSQMISA-N. The full InChI is InChI=1S/C41H25N/c1-2-9-26(10-3-1)39-32-13-4-6-15-34(32)41(35-16-7-5-14-33(35)39)37-24-21-30(25-42-37)31-22-19-29-18-17-27-11-8-12-28-20-23-36(31)40(29)38(27)28/h1-25H/i1D,2D,3D,9D,10D.
What are the key properties of 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine?
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine has a molecular weight of 536.69 g/mol, XLogP of 11.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine is sourced from PubChem (CID 88868980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).