2,7-ditert-butyl-10b,10c-dimethylpyrene

C26H32 — CID 5235323

IUPAC2,7-ditert-butyl-10b,10c-dimethylpyrene
SMILESCC(C)(C)C1=CC2=CC=C3C=C(C(C)(C)C)C=C4C=CC(=C1)C2(C)C34C
InChIInChI=1S/C26H32/c1-23(2,3)21-13-17-9-11-19-15-22(24(4,5)6)16-20-12-10-18(14-21)25(17,7)26(19,20)8/h9-16H,1-8H3
InChIKeySEGNSURCRWXVRS-UHFFFAOYSA-N
MW344.54 g/mol
LogP7.26
Rot. Bonds

About 2,7-ditert-butyl-10b,10c-dimethylpyrene

2,7-ditert-butyl-10b,10c-dimethylpyrene (PubChem CID 5235323) has the molecular formula C26H32 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2,7-ditert-butyl-10b,10c-dimethylpyrene.

Molecular Properties

Compound Name2,7-ditert-butyl-10b,10c-dimethylpyrene
PubChem CID5235323
Molecular FormulaC26H32
Molecular Weight344.54 g/mol
Exact Mass344.25
IUPAC Name2,7-ditert-butyl-10b,10c-dimethylpyrene
SMILESCC(C)(C)C1=CC2=CC=C3C=C(C(C)(C)C)C=C4C=CC(=C1)C2(C)C34C
InChIInChI=1S/C26H32/c1-23(2,3)21-13-17-9-11-19-15-22(24(4,5)6)16-20-12-10-18(14-21)25(17,7)26(19,20)8/h9-16H,1-8H3
InChIKeySEGNSURCRWXVRS-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-10b,10c-dimethylpyrene?
The IUPAC name of 2,7-ditert-butyl-10b,10c-dimethylpyrene (CID 5235323) is 2,7-ditert-butyl-10b,10c-dimethylpyrene.
What is the SMILES notation for 2,7-ditert-butyl-10b,10c-dimethylpyrene?
The canonical SMILES for 2,7-ditert-butyl-10b,10c-dimethylpyrene is CC(C)(C)C1=CC2=CC=C3C=C(C(C)(C)C)C=C4C=CC(=C1)C2(C)C34C.
What is the InChIKey of 2,7-ditert-butyl-10b,10c-dimethylpyrene?
The InChIKey is SEGNSURCRWXVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32/c1-23(2,3)21-13-17-9-11-19-15-22(24(4,5)6)16-20-12-10-18(14-21)25(17,7)26(19,20)8/h9-16H,1-8H3.
What are the key properties of 2,7-ditert-butyl-10b,10c-dimethylpyrene?
2,7-ditert-butyl-10b,10c-dimethylpyrene has a molecular weight of 344.54 g/mol, XLogP of 7.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-10b,10c-dimethylpyrene is sourced from PubChem (CID 5235323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).