7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene

C48H30 — CID 170668026

IUPAC7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene
SMILES[2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c4ccccc4cc4c3ccc3ccccc34)c2[2H])c([2H])c(-c2c3ccccc3cc3c2ccc2ccccc23)c1[2H]
InChIInChI=1S/C48H30/c1-5-19-39-31(11-1)23-25-43-45(39)29-35-13-3-7-21-41(35)47(43)37-17-9-15-33(27-37)34-16-10-18-38(28-34)48-42-22-8-4-14-36(42)30-46-40-20-6-2-12-32(40)24-26-44(46)48/h1-30H/i9D,10D,15D,16D,17D,18D,27D,28D
InChIKeyXGWVSCBMCJFGCZ-WNYDQBBBSA-N
MW614.82 g/mol
LogP13.61
Rot. Bonds3

About 7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene

7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene (PubChem CID 170668026) has the molecular formula C48H30 and a molecular weight of 614.82 g/mol. Its IUPAC name is 7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene.

Molecular Properties

Compound Name7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene
PubChem CID170668026
Molecular FormulaC48H30
Molecular Weight614.82 g/mol
Exact Mass614.28
IUPAC Name7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene
SMILES[2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c4ccccc4cc4c3ccc3ccccc34)c2[2H])c([2H])c(-c2c3ccccc3cc3c2ccc2ccccc23)c1[2H]
InChIInChI=1S/C48H30/c1-5-19-39-31(11-1)23-25-43-45(39)29-35-13-3-7-21-41(35)47(43)37-17-9-15-33(27-37)34-16-10-18-38(28-34)48-42-22-8-4-14-36(42)30-46-40-20-6-2-12-32(40)24-26-44(46)48/h1-30H/i9D,10D,15D,16D,17D,18D,27D,28D
InChIKeyXGWVSCBMCJFGCZ-WNYDQBBBSA-N
XLogP13.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 513.61
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'}

Analyze 7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene
CID 162703110
3-[10-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 170662899
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167413015
1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene
CID 155641471
7-(3,5-dinaphthalen-2-ylphenyl)benzo[a]anthracene;7-(3-naphthalen-2-ylphenyl)benzo[a]anthracene;7-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[a]anthracene;7-(3-naphthalen-2-yl-5-phenylphenyl)benzo[a]anthracene
CID 158288300
[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]boronic acid
CID 170653996
1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene
CID 155650649
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
naphtho[1,2-b]phenanthrene
CID 5889

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene?
The IUPAC name of 7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene (CID 170668026) is 7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene.
What is the SMILES notation for 7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene?
The canonical SMILES for 7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene is [2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c4ccccc4cc4c3ccc3ccccc34)c2[2H])c([2H])c(-c2c3ccccc3cc3c2ccc2ccccc23)c1[2H].
What is the InChIKey of 7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene?
The InChIKey is XGWVSCBMCJFGCZ-WNYDQBBBSA-N. The full InChI is InChI=1S/C48H30/c1-5-19-39-31(11-1)23-25-43-45(39)29-35-13-3-7-21-41(35)47(43)37-17-9-15-33(27-37)34-16-10-18-38(28-34)48-42-22-8-4-14-36(42)30-46-40-20-6-2-12-32(40)24-26-44(46)48/h1-30H/i9D,10D,15D,16D,17D,18D,27D,28D.
What are the key properties of 7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene?
7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene has a molecular weight of 614.82 g/mol, XLogP of 13.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene is sourced from PubChem (CID 170668026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).