2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene

C27H34 — CID 155760218

IUPAC2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene
SMILESCc1c(C(C)(C)C)cc(C2CCC(C)(C)CC2)c2cc3ccccc3cc12
InChIInChI=1S/C27H34/c1-18-22-15-20-9-7-8-10-21(20)16-24(22)23(17-25(18)26(2,3)4)19-11-13-27(5,6)14-12-19/h7-10,15-17,19H,11-14H2,1-6H3
InChIKeyBKTDIALHHBCITF-UHFFFAOYSA-N
MW358.57 g/mol
LogP8.28
Rot. Bonds1

About 2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene

2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene (PubChem CID 155760218) has the molecular formula C27H34 and a molecular weight of 358.57 g/mol. Its IUPAC name is 2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene.

Molecular Properties

Compound Name2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene
PubChem CID155760218
Molecular FormulaC27H34
Molecular Weight358.57 g/mol
Exact Mass358.27
IUPAC Name2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene
SMILESCc1c(C(C)(C)C)cc(C2CCC(C)(C)CC2)c2cc3ccccc3cc12
InChIInChI=1S/C27H34/c1-18-22-15-20-9-7-8-10-21(20)16-24(22)23(17-25(18)26(2,3)4)19-11-13-27(5,6)14-12-19/h7-10,15-17,19H,11-14H2,1-6H3
InChIKeyBKTDIALHHBCITF-UHFFFAOYSA-N
XLogP8.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 58.28
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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Related Compounds

2-tert-butyl-4-(2,2,4,4,6,6-hexamethylcyclohexyl)-1-methylnaphthalene
CID 166015651
2-tert-butyl-4-methoxy-1-methylanthracene
CID 155456277
4-(4,4-dimethylcyclohexyl)-2-iodo-1-methylnaphthalene
CID 170245098
2-tert-butyl-1-methyl-4-(3,3,5,5-tetramethylcyclohexyl)naphthalene;6,8-ditert-butyl-2,5-dimethylquinoline
CID 158696122
[6-(4-tert-butylnaphthalen-2-yl)-4-(4,4-dimethylcyclohexyl)-3-pyridinyl]-trimethylsilane
CID 177122780
1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)benzo[h]isoquinoline
CID 156667190
1-[2-tert-butyl-6-(4,4-dimethylcyclohexyl)phenyl]-2-phenylimidazole
CID 140866266
6,13-dimethylpentacene;ethane
CID 123724624
2,3-ditert-butylnaphthalene
CID 14173307
1-cyclopentyl-3-methylnaphthalene
CID 153311987
4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802297
4-cyclopropyl-2-methylisoquinolin-2-ium
CID 155692553

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene?
The IUPAC name of 2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene (CID 155760218) is 2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene.
What is the SMILES notation for 2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene?
The canonical SMILES for 2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene is Cc1c(C(C)(C)C)cc(C2CCC(C)(C)CC2)c2cc3ccccc3cc12.
What is the InChIKey of 2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene?
The InChIKey is BKTDIALHHBCITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34/c1-18-22-15-20-9-7-8-10-21(20)16-24(22)23(17-25(18)26(2,3)4)19-11-13-27(5,6)14-12-19/h7-10,15-17,19H,11-14H2,1-6H3.
What are the key properties of 2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene?
2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene has a molecular weight of 358.57 g/mol, XLogP of 8.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4,4-dimethylcyclohexyl)-1-methylanthracene is sourced from PubChem (CID 155760218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).