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

C50H30 — CID 171415196

IUPAC1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4ccc5c(-c6cc7ccccc7c7ccccc67)ccc6ccc3c4c65)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C50H30/c1-2-12-31(13-3-1)47-39-18-8-10-20-41(39)50(42-21-11-9-19-40(42)47)45-29-25-33-23-27-43-38(26-22-32-24-28-44(45)49(33)48(32)43)46-30-34-14-4-5-15-35(34)36-16-6-7-17-37(36)46/h1-30H/i1D,2D,3D,12D,13D
InChIKeyDNAKYJIFFFUXCL-AYAICNHJSA-N
MW635.82 g/mol
LogP14.20
Rot. Bonds3

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

1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene (PubChem CID 171415196) has the molecular formula C50H30 and a molecular weight of 635.82 g/mol. Its IUPAC name is 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene.

Molecular Properties

Compound Name1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene
PubChem CID171415196
Molecular FormulaC50H30
Molecular Weight635.82 g/mol
Exact Mass635.27
IUPAC Name1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4ccc5c(-c6cc7ccccc7c7ccccc67)ccc6ccc3c4c65)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C50H30/c1-2-12-31(13-3-1)47-39-18-8-10-20-41(39)50(42-21-11-9-19-40(42)47)45-29-25-33-23-27-43-38(26-22-32-24-28-44(45)49(33)48(32)43)46-30-34-14-4-5-15-35(34)36-16-6-7-17-37(36)46/h1-30H/i1D,2D,3D,12D,13D
InChIKeyDNAKYJIFFFUXCL-AYAICNHJSA-N
XLogP14.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.82
LogP ≤ 514.20
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

7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene
CID 177071851
9-(9,9-dimethylfluoren-3-yl)-10-phenylanthracene;9-(2,3,4,5,6-pentadeuteriophenyl)-10-phenanthren-9-ylanthracene;1-(10-phenylanthracen-9-yl)pyrene
CID 163426838
1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene
CID 171415202
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran
CID 170658179
9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene
CID 153466511
4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
CID 140593106
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene
CID 162423781
1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene
CID 171415179
3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene
CID 140942140
1-[2,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 166019440
9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene
CID 171415252

Frequently Asked Questions

What is the IUPAC name of 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene?
The IUPAC name of 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene (CID 171415196) is 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene.
What is the SMILES notation for 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene?
The canonical SMILES for 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4ccc5c(-c6cc7ccccc7c7ccccc67)ccc6ccc3c4c65)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene?
The InChIKey is DNAKYJIFFFUXCL-AYAICNHJSA-N. The full InChI is InChI=1S/C50H30/c1-2-12-31(13-3-1)47-39-18-8-10-20-41(39)50(42-21-11-9-19-40(42)47)45-29-25-33-23-27-43-38(26-22-32-24-28-44(45)49(33)48(32)43)46-30-34-14-4-5-15-35(34)36-16-6-7-17-37(36)46/h1-30H/i1D,2D,3D,12D,13D.
What are the key properties of 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene?
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene has a molecular weight of 635.82 g/mol, XLogP of 14.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene is sourced from PubChem (CID 171415196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).