4,5-dideuteriophenanthrene

C14H10 — CID 152551640

IUPAC4,5-dideuteriophenanthrene
SMILES[2H]c1cccc2ccc3cccc([2H])c3c12
InChIInChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H/i7D,8D
InChIKeyYNPNZTXNASCQKK-QTQOOCSTSA-N
MW180.25 g/mol
LogP3.99
Rot. Bonds

About 4,5-dideuteriophenanthrene

4,5-dideuteriophenanthrene (PubChem CID 152551640) has the molecular formula C14H10 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4,5-dideuteriophenanthrene.

Molecular Properties

Compound Name4,5-dideuteriophenanthrene
PubChem CID152551640
Molecular FormulaC14H10
Molecular Weight180.25 g/mol
Exact Mass180.09
IUPAC Name4,5-dideuteriophenanthrene
SMILES[2H]c1cccc2ccc3cccc([2H])c3c12
InChIInChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H/i7D,8D
InChIKeyYNPNZTXNASCQKK-QTQOOCSTSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-chloro-8-deuterionaphthalen-2-ol
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phenanthrene;phosphane
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phenanthrene;sulfane
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1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene
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isocyanic acid;phenanthrene
CID 172832976
phenanthrene;phosphinous acid
CID 174826862
ethane;methane;phenanthrene
CID 144939263
ethane;methane;phenanthrene
CID 144938954
chrysene;iron
CID 157379031
CID 174958007
CID 174958007
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene
CID 59760658

Frequently Asked Questions

What is the IUPAC name of 4,5-dideuteriophenanthrene?
The IUPAC name of 4,5-dideuteriophenanthrene (CID 152551640) is 4,5-dideuteriophenanthrene.
What is the SMILES notation for 4,5-dideuteriophenanthrene?
The canonical SMILES for 4,5-dideuteriophenanthrene is [2H]c1cccc2ccc3cccc([2H])c3c12.
What is the InChIKey of 4,5-dideuteriophenanthrene?
The InChIKey is YNPNZTXNASCQKK-QTQOOCSTSA-N. The full InChI is InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H/i7D,8D.
What are the key properties of 4,5-dideuteriophenanthrene?
4,5-dideuteriophenanthrene has a molecular weight of 180.25 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dideuteriophenanthrene is sourced from PubChem (CID 152551640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).