5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene

C38H24 — CID 162703183

IUPAC5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene
SMILES[2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C38H24/c1-2-13-26(14-3-1)36-31-18-8-10-20-33(31)38(34-21-11-9-19-32(34)36)35-24-27-23-22-25-12-4-5-15-28(25)37(27)30-17-7-6-16-29(30)35/h1-24H/i1D,2D,3D,8D,9D,10D,11D,13D,14D,18D,19D,20D,21D
InChIKeyFMBUNZQPAWEWOO-FQEVVSQJSA-N
MW493.69 g/mol
LogP10.79
Rot. Bonds2

About 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene (PubChem CID 162703183) has the molecular formula C38H24 and a molecular weight of 493.69 g/mol. Its IUPAC name is 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene.

Molecular Properties

Compound Name5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene
PubChem CID162703183
Molecular FormulaC38H24
Molecular Weight493.69 g/mol
Exact Mass493.27
IUPAC Name5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene
SMILES[2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C38H24/c1-2-13-26(14-3-1)36-31-18-8-10-20-33(31)38(34-21-11-9-19-32(34)36)35-24-27-23-22-25-12-4-5-15-28(25)37(27)30-17-7-6-16-29(30)35/h1-24H/i1D,2D,3D,8D,9D,10D,11D,13D,14D,18D,19D,20D,21D
InChIKeyFMBUNZQPAWEWOO-FQEVVSQJSA-N
XLogP10.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 510.79
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

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 156663099
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 156663096
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]benzo[c]phenanthrene
CID 162703193
10-(10-benzo[c]phenanthren-5-yl-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 153473431
8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene
CID 162703157
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166587583
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 153473487
1,2,3,4,5,6,7,8-octadeuterio-9-[3-(7-naphthalen-1-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 176646878
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
CID 166587941
9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene
CID 171415252
1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 176646881
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene
CID 171415196

Frequently Asked Questions

What is the IUPAC name of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene?
The IUPAC name of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene (CID 162703183) is 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene.
What is the SMILES notation for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene?
The canonical SMILES for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc4ccc5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].
What is the InChIKey of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene?
The InChIKey is FMBUNZQPAWEWOO-FQEVVSQJSA-N. The full InChI is InChI=1S/C38H24/c1-2-13-26(14-3-1)36-31-18-8-10-20-33(31)38(34-21-11-9-19-32(34)36)35-24-27-23-22-25-12-4-5-15-28(25)37(27)30-17-7-6-16-29(30)35/h1-24H/i1D,2D,3D,8D,9D,10D,11D,13D,14D,18D,19D,20D,21D.
What are the key properties of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene?
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene has a molecular weight of 493.69 g/mol, XLogP of 10.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene is sourced from PubChem (CID 162703183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).