deuteride;1,3,6,8-tetraphenylpyrene

C40H27- — CID 159757384

IUPACdeuteride;1,3,6,8-tetraphenylpyrene
SMILES[2H-].c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccccc5)c5ccc2c3c54)cc1
InChIInChI=1S/C40H26.H/c1-5-13-27(14-6-1)35-25-36(28-15-7-2-8-16-28)32-23-24-34-38(30-19-11-4-12-20-30)26-37(29-17-9-3-10-18-29)33-22-21-31(35)39(32)40(33)34;/h1-26H;/q;-1/i;1+1
InChIKeyNELCYOVNUVCWDB-IEOVAKBOSA-N
MW508.66 g/mol
LogP11.36
Rot. Bonds4

About deuteride;1,3,6,8-tetraphenylpyrene

deuteride;1,3,6,8-tetraphenylpyrene (PubChem CID 159757384) has the molecular formula C40H27- and a molecular weight of 508.66 g/mol. Its IUPAC name is deuteride;1,3,6,8-tetraphenylpyrene.

Molecular Properties

Compound Namedeuteride;1,3,6,8-tetraphenylpyrene
PubChem CID159757384
Molecular FormulaC40H27-
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC Namedeuteride;1,3,6,8-tetraphenylpyrene
SMILES[2H-].c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccccc5)c5ccc2c3c54)cc1
InChIInChI=1S/C40H26.H/c1-5-13-27(14-6-1)35-25-36(28-15-7-2-8-16-28)32-23-24-34-38(30-19-11-4-12-20-30)26-37(29-17-9-3-10-18-29)33-22-21-31(35)39(32)40(33)34;/h1-26H;/q;-1/i;1+1
InChIKeyNELCYOVNUVCWDB-IEOVAKBOSA-N
XLogP11.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 511.36
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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Frequently Asked Questions

What is the IUPAC name of deuteride;1,3,6,8-tetraphenylpyrene?
The IUPAC name of deuteride;1,3,6,8-tetraphenylpyrene (CID 159757384) is deuteride;1,3,6,8-tetraphenylpyrene.
What is the SMILES notation for deuteride;1,3,6,8-tetraphenylpyrene?
The canonical SMILES for deuteride;1,3,6,8-tetraphenylpyrene is [2H-].c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccccc5)c5ccc2c3c54)cc1.
What is the InChIKey of deuteride;1,3,6,8-tetraphenylpyrene?
The InChIKey is NELCYOVNUVCWDB-IEOVAKBOSA-N. The full InChI is InChI=1S/C40H26.H/c1-5-13-27(14-6-1)35-25-36(28-15-7-2-8-16-28)32-23-24-34-38(30-19-11-4-12-20-30)26-37(29-17-9-3-10-18-29)33-22-21-31(35)39(32)40(33)34;/h1-26H;/q;-1/i;1+1.
What are the key properties of deuteride;1,3,6,8-tetraphenylpyrene?
deuteride;1,3,6,8-tetraphenylpyrene has a molecular weight of 508.66 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for deuteride;1,3,6,8-tetraphenylpyrene is sourced from PubChem (CID 159757384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).