10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene

C25H26 — CID 123829981

IUPAC10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene
SMILESCc1ccc2c(C3=CC=C(C(C)(C)C)CC3)c3ccccc3cc2c1
InChIInChI=1S/C25H26/c1-17-9-14-23-20(15-17)16-19-7-5-6-8-22(19)24(23)18-10-12-21(13-11-18)25(2,3)4/h5-10,12,14-16H,11,13H2,1-4H3
InChIKeyHVUOSSCBHPKKAF-UHFFFAOYSA-N
MW326.48 g/mol
LogP7.45
Rot. Bonds1

About 10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene

10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene (PubChem CID 123829981) has the molecular formula C25H26 and a molecular weight of 326.48 g/mol. Its IUPAC name is 10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene.

Molecular Properties

Compound Name10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene
PubChem CID123829981
Molecular FormulaC25H26
Molecular Weight326.48 g/mol
Exact Mass326.20
IUPAC Name10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene
SMILESCc1ccc2c(C3=CC=C(C(C)(C)C)CC3)c3ccccc3cc2c1
InChIInChI=1S/C25H26/c1-17-9-14-23-20(15-17)16-19-7-5-6-8-22(19)24(23)18-10-12-21(13-11-18)25(2,3)4/h5-10,12,14-16H,11,13H2,1-4H3
InChIKeyHVUOSSCBHPKKAF-UHFFFAOYSA-N
XLogP7.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene?
The IUPAC name of 10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene (CID 123829981) is 10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene.
What is the SMILES notation for 10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene?
The canonical SMILES for 10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene is Cc1ccc2c(C3=CC=C(C(C)(C)C)CC3)c3ccccc3cc2c1.
What is the InChIKey of 10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene?
The InChIKey is HVUOSSCBHPKKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26/c1-17-9-14-23-20(15-17)16-19-7-5-6-8-22(19)24(23)18-10-12-21(13-11-18)25(2,3)4/h5-10,12,14-16H,11,13H2,1-4H3.
What are the key properties of 10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene?
10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene has a molecular weight of 326.48 g/mol, XLogP of 7.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-methylanthracene is sourced from PubChem (CID 123829981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).