2,8-bis(2-methylbut-3-en-2-yl)perylene

C30H28 — CID 170691793

IUPAC2,8-bis(2-methylbut-3-en-2-yl)perylene
SMILESC=CC(C)(C)c1cc2cccc3c4cc(C(C)(C)C=C)cc5cccc(c(c1)c23)c54
InChIInChI=1S/C30H28/c1-7-29(3,4)21-15-19-11-9-14-24-26-18-22(30(5,6)8-2)16-20-12-10-13-23(28(20)26)25(17-21)27(19)24/h7-18H,1-2H2,3-6H3
InChIKeyOHCGULCYYIPKIT-UHFFFAOYSA-N
MW388.55 g/mol
LogP8.66
Rot. Bonds4

About 2,8-bis(2-methylbut-3-en-2-yl)perylene

2,8-bis(2-methylbut-3-en-2-yl)perylene (PubChem CID 170691793) has the molecular formula C30H28 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2,8-bis(2-methylbut-3-en-2-yl)perylene.

Molecular Properties

Compound Name2,8-bis(2-methylbut-3-en-2-yl)perylene
PubChem CID170691793
Molecular FormulaC30H28
Molecular Weight388.55 g/mol
Exact Mass388.22
IUPAC Name2,8-bis(2-methylbut-3-en-2-yl)perylene
SMILESC=CC(C)(C)c1cc2cccc3c4cc(C(C)(C)C=C)cc5cccc(c(c1)c23)c54
InChIInChI=1S/C30H28/c1-7-29(3,4)21-15-19-11-9-14-24-26-18-22(30(5,6)8-2)16-20-12-10-13-23(28(20)26)25(17-21)27(19)24/h7-18H,1-2H2,3-6H3
InChIKeyOHCGULCYYIPKIT-UHFFFAOYSA-N
XLogP8.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis(2-methylbut-3-en-2-yl)perylene?
The IUPAC name of 2,8-bis(2-methylbut-3-en-2-yl)perylene (CID 170691793) is 2,8-bis(2-methylbut-3-en-2-yl)perylene.
What is the SMILES notation for 2,8-bis(2-methylbut-3-en-2-yl)perylene?
The canonical SMILES for 2,8-bis(2-methylbut-3-en-2-yl)perylene is C=CC(C)(C)c1cc2cccc3c4cc(C(C)(C)C=C)cc5cccc(c(c1)c23)c54.
What is the InChIKey of 2,8-bis(2-methylbut-3-en-2-yl)perylene?
The InChIKey is OHCGULCYYIPKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28/c1-7-29(3,4)21-15-19-11-9-14-24-26-18-22(30(5,6)8-2)16-20-12-10-13-23(28(20)26)25(17-21)27(19)24/h7-18H,1-2H2,3-6H3.
What are the key properties of 2,8-bis(2-methylbut-3-en-2-yl)perylene?
2,8-bis(2-methylbut-3-en-2-yl)perylene has a molecular weight of 388.55 g/mol, XLogP of 8.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(2-methylbut-3-en-2-yl)perylene is sourced from PubChem (CID 170691793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).