7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene

C46H28 — CID 177071851

IUPAC7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4ccc5c(-c6ccccc6)ccc6ccc3c4c65)c3c2ccc2ccccc23)c([2H])c1[2H]
InChIInChI=1S/C46H28/c1-3-11-29(12-4-1)34-24-20-32-22-26-39-40(27-23-33-21-25-38(34)43(32)44(33)39)46-37-18-10-9-17-36(37)42(31-14-5-2-6-15-31)41-28-19-30-13-7-8-16-35(30)45(41)46/h1-28H/i2D,5D,6D,14D,15D
InChIKeyJPZPZYZADUYJBE-HZYQAWBHSA-N
MW585.76 g/mol
LogP13.04
Rot. Bonds3

About 7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene

7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene (PubChem CID 177071851) has the molecular formula C46H28 and a molecular weight of 585.76 g/mol. Its IUPAC name is 7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene.

Molecular Properties

Compound Name7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene
PubChem CID177071851
Molecular FormulaC46H28
Molecular Weight585.76 g/mol
Exact Mass585.25
IUPAC Name7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4ccc5c(-c6ccccc6)ccc6ccc3c4c65)c3c2ccc2ccccc23)c([2H])c1[2H]
InChIInChI=1S/C46H28/c1-3-11-29(12-4-1)34-24-20-32-22-26-39-40(27-23-33-21-25-38(34)43(32)44(33)39)46-37-18-10-9-17-36(37)42(31-14-5-2-6-15-31)41-28-19-30-13-7-8-16-35(30)45(41)46/h1-28H/i2D,5D,6D,14D,15D
InChIKeyJPZPZYZADUYJBE-HZYQAWBHSA-N
XLogP13.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene
CID 171415202
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene
CID 171415196
7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene
CID 154011898
1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene
CID 171415179
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine
CID 88868980
9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene
CID 171415252
7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene
CID 59575215
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
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene
CID 177108233
6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene
CID 140593077
bis(9-naphthalen-1-yl-10-(3-naphthalen-2-ylphenyl)anthracene);9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene;9-naphthalen-1-yl-10-(6-phenylnaphthalen-2-yl)anthracene;9-(4-naphthalen-1-ylphenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;9-(4-naphthalen-2-ylphenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 159008970
bis(9-naphthalen-1-yl-10-(3-naphthalen-2-ylphenyl)anthracene);9-naphthalen-1-yl-10-(4-naphthalen-1-ylphenyl)anthracene;9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene;9-naphthalen-1-yl-10-(6-phenylnaphthalen-2-yl)anthracene;9-(4-naphthalen-1-ylphenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 162156061

Frequently Asked Questions

What is the IUPAC name of 7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene?
The IUPAC name of 7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene (CID 177071851) is 7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene.
What is the SMILES notation for 7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene?
The canonical SMILES for 7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4ccc5c(-c6ccccc6)ccc6ccc3c4c65)c3c2ccc2ccccc23)c([2H])c1[2H].
What is the InChIKey of 7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene?
The InChIKey is JPZPZYZADUYJBE-HZYQAWBHSA-N. The full InChI is InChI=1S/C46H28/c1-3-11-29(12-4-1)34-24-20-32-22-26-39-40(27-23-33-21-25-38(34)43(32)44(33)39)46-37-18-10-9-17-36(37)42(31-14-5-2-6-15-31)41-28-19-30-13-7-8-16-35(30)45(41)46/h1-28H/i2D,5D,6D,14D,15D.
What are the key properties of 7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene?
7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene has a molecular weight of 585.76 g/mol, XLogP of 13.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene is sourced from PubChem (CID 177071851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).