1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene

C34H22 — CID 177089183

IUPAC1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4c3ccc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C34H22/c1-2-12-24(13-3-1)33-29-15-6-8-17-31(29)34(32-18-9-7-16-30(32)33)28-20-10-19-26-25-14-5-4-11-23(25)21-22-27(26)28/h1-22H/i6D,7D,8D,9D,15D,16D,17D,18D
InChIKeyPYMKWHLAGVMQFT-SEUGGBKUSA-N
MW438.60 g/mol
LogP9.63
Rot. Bonds2

About 1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene

1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene (PubChem CID 177089183) has the molecular formula C34H22 and a molecular weight of 438.60 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene
PubChem CID177089183
Molecular FormulaC34H22
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4c3ccc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C34H22/c1-2-12-24(13-3-1)33-29-15-6-8-17-31(29)34(32-18-9-7-16-30(32)33)28-20-10-19-26-25-14-5-4-11-23(25)21-22-27(26)28/h1-22H/i6D,7D,8D,9D,15D,16D,17D,18D
InChIKeyPYMKWHLAGVMQFT-SEUGGBKUSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 59.63
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

1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene
CID 170654170
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 171421116
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
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
CID 167406715
7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene
CID 162703110
1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene
CID 167425230
1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-9-yl-9-phenylanthracene
CID 155641601
1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-2-yl-9-phenylanthracene;1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-9-yl-9-phenylanthracene;1,2,3,4,5,6,8-heptadeuterio-9-phenanthren-2-yl-7,10-diphenylanthracene;1,2,3,4,5,6,8-heptadeuterio-10-phenanthren-2-yl-7,9-diphenylanthracene
CID 157123768
9-phenanthren-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58194514
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene
CID 167405368
9-phenanthren-1-yl-10-[3-(3-phenylphenyl)phenyl]anthracene
CID 176590384
1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene
CID 176726930

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene?
The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene (CID 177089183) is 1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene?
The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene is [2H]c1c([2H])c([2H])c2c(-c3cccc4c3ccc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].
What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene?
The InChIKey is PYMKWHLAGVMQFT-SEUGGBKUSA-N. The full InChI is InChI=1S/C34H22/c1-2-12-24(13-3-1)33-29-15-6-8-17-31(29)34(32-18-9-7-16-30(32)33)28-20-10-19-26-25-14-5-4-11-23(25)21-22-27(26)28/h1-22H/i6D,7D,8D,9D,15D,16D,17D,18D.
What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene?
1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene has a molecular weight of 438.60 g/mol, XLogP of 9.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene is sourced from PubChem (CID 177089183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).