7-tert-butyl-2-methyl-1,10c-dihydropyrene

C21H22 — CID 134948868

IUPAC7-tert-butyl-2-methyl-1,10c-dihydropyrene
SMILESCC1=CC2=C3C(=CC=C4C=C(C(C)(C)C)C=C(C=C2)C43)C1
InChIInChI=1S/C21H22/c1-13-9-14-5-7-16-11-18(21(2,3)4)12-17-8-6-15(10-13)19(14)20(16)17/h5-9,11-12,20H,10H2,1-4H3
InChIKeyHUXDRXRWVBFJOP-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.60
Rot. Bonds

About 7-tert-butyl-2-methyl-1,10c-dihydropyrene

7-tert-butyl-2-methyl-1,10c-dihydropyrene (PubChem CID 134948868) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 7-tert-butyl-2-methyl-1,10c-dihydropyrene.

Molecular Properties

Compound Name7-tert-butyl-2-methyl-1,10c-dihydropyrene
PubChem CID134948868
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name7-tert-butyl-2-methyl-1,10c-dihydropyrene
SMILESCC1=CC2=C3C(=CC=C4C=C(C(C)(C)C)C=C(C=C2)C43)C1
InChIInChI=1S/C21H22/c1-13-9-14-5-7-16-11-18(21(2,3)4)12-17-8-6-15(10-13)19(14)20(16)17/h5-9,11-12,20H,10H2,1-4H3
InChIKeyHUXDRXRWVBFJOP-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 7-tert-butyl-2-methyl-1,10c-dihydropyrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-methyl-1,10c-dihydropyrene?
The IUPAC name of 7-tert-butyl-2-methyl-1,10c-dihydropyrene (CID 134948868) is 7-tert-butyl-2-methyl-1,10c-dihydropyrene.
What is the SMILES notation for 7-tert-butyl-2-methyl-1,10c-dihydropyrene?
The canonical SMILES for 7-tert-butyl-2-methyl-1,10c-dihydropyrene is CC1=CC2=C3C(=CC=C4C=C(C(C)(C)C)C=C(C=C2)C43)C1.
What is the InChIKey of 7-tert-butyl-2-methyl-1,10c-dihydropyrene?
The InChIKey is HUXDRXRWVBFJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-13-9-14-5-7-16-11-18(21(2,3)4)12-17-8-6-15(10-13)19(14)20(16)17/h5-9,11-12,20H,10H2,1-4H3.
What are the key properties of 7-tert-butyl-2-methyl-1,10c-dihydropyrene?
7-tert-butyl-2-methyl-1,10c-dihydropyrene has a molecular weight of 274.41 g/mol, XLogP of 5.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-methyl-1,10c-dihydropyrene is sourced from PubChem (CID 134948868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).