6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene

C58H36 — CID 140593077

IUPAC6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc(-c5c6ccccc6c6ccc7cccc8ccc5c6c87)cc4)cc3)c3ccc(-c4ccccc4)cc23)c([2H])c1[2H]
InChIInChI=1S/C58H36/c1-3-12-37(13-4-1)45-32-34-51-53(36-45)57(40-14-5-2-6-15-40)49-21-10-9-20-48(49)55(51)43-26-22-38(23-27-43)39-24-28-44(29-25-39)56-47-19-8-7-18-46(47)50-33-30-41-16-11-17-42-31-35-52(56)58(50)54(41)42/h1-36H/i2D,5D,6D,14D,15D
InChIKeyUBEWLCPRAWKQNE-HZYQAWBHSA-N
MW737.96 g/mol
LogP16.38
Rot. Bonds5

About 6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene

6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene (PubChem CID 140593077) has the molecular formula C58H36 and a molecular weight of 737.96 g/mol. Its IUPAC name is 6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene.

Molecular Properties

Compound Name6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene
PubChem CID140593077
Molecular FormulaC58H36
Molecular Weight737.96 g/mol
Exact Mass737.31
IUPAC Name6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc(-c5c6ccccc6c6ccc7cccc8ccc5c6c87)cc4)cc3)c3ccc(-c4ccccc4)cc23)c([2H])c1[2H]
InChIInChI=1S/C58H36/c1-3-12-37(13-4-1)45-32-34-51-53(36-45)57(40-14-5-2-6-15-40)49-21-10-9-20-48(49)55(51)43-26-22-38(23-27-43)39-24-28-44(29-25-39)56-47-19-8-7-18-46(47)50-33-30-41-16-11-17-42-31-35-52(56)58(50)54(41)42/h1-36H/i2D,5D,6D,14D,15D
InChIKeyUBEWLCPRAWKQNE-HZYQAWBHSA-N
XLogP16.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.96
LogP ≤ 516.38
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

9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,6-diphenylanthracene
CID 140747032
9,10-bis(2,3,4,5,6-pentadeuteriophenyl)-2,7-diphenylanthracene
CID 140747027
4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzo[a]anthracene
CID 140593089
4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
CID 140593106
10-bromo-2-phenyl-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracene
CID 142716263
3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 58453949
1-naphthalen-2-yl-6-[2-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]pyrene
CID 171415202
1-[3-phenyl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653803
4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene
CID 140593081
3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9-phenylphenanthrene
CID 140942140
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9,10-diphenylanthracene;2-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracene;2-(3-naphthalen-1-ylphenyl)-9,10-diphenylanthracene;2-(3-naphthalen-2-ylphenyl)-9,10-diphenylanthracene;2-(4-naphthalen-2-ylphenyl)-9,10-diphenylanthracene
CID 163429802

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene?
The IUPAC name of 6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene (CID 140593077) is 6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene.
What is the SMILES notation for 6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene?
The canonical SMILES for 6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc(-c5c6ccccc6c6ccc7cccc8ccc5c6c87)cc4)cc3)c3ccc(-c4ccccc4)cc23)c([2H])c1[2H].
What is the InChIKey of 6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene?
The InChIKey is UBEWLCPRAWKQNE-HZYQAWBHSA-N. The full InChI is InChI=1S/C58H36/c1-3-12-37(13-4-1)45-32-34-51-53(36-45)57(40-14-5-2-6-15-40)49-21-10-9-20-48(49)55(51)43-26-22-38(23-27-43)39-24-28-44(29-25-39)56-47-19-8-7-18-46(47)50-33-30-41-16-11-17-42-31-35-52(56)58(50)54(41)42/h1-36H/i2D,5D,6D,14D,15D.
What are the key properties of 6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene?
6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene has a molecular weight of 737.96 g/mol, XLogP of 16.38, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]phenyl]benzo[a]pyrene is sourced from PubChem (CID 140593077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).